============================================================================= 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 -0.641 14.629 0.761 -99.200 -91.000 TRP6 15 1.020 -2.741 13.562 0.892 -99.200 -91.000 TRP 40 1.040 2.272 10.530 1.200 -99.200 -91.000 TRP6 40 1.020 2.895 10.811 -1.057 -99.200 -91.000 HIS 41 0.900 4.483 3.865 5.711 -99.200 -91.000 HIS 42 0.900 11.718 6.609 3.317 -99.200 -91.000 PHE 58 1.000 1.781 1.421 0.945 -99.200 -91.000 PHE 61 1.000 3.455 -2.481 8.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA14 GLY 1 HA2 0.00 -0.28 0.19 -0.51 4.01 3.41 1weeA14 GLY 1 HA3 0.00 0.06 0.17 -0.51 4.01 3.74 1weeA14 SER 2 H 0.00 -0.06 0.13 -0.55 8.46 7.98 1weeA14 SER 2 HA 0.00 0.26 0.84 -0.75 4.49 4.84 1weeA14 SER 2 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1weeA14 SER 2 HB3 0.00 0.07 0.04 -0.04 3.93 3.99 1weeA14 SER 3 H 0.00 -0.18 0.16 -0.55 8.46 7.89 1weeA14 SER 3 HA 0.00 0.31 0.95 -0.75 4.49 5.00 1weeA14 SER 3 HB2 0.00 0.03 -0.02 -0.04 3.95 3.91 1weeA14 SER 3 HB3 0.00 -0.11 0.09 -0.04 3.93 3.87 1weeA14 GLY 4 H 0.00 -0.15 0.11 -0.55 8.43 7.85 1weeA14 GLY 4 HA2 0.00 0.16 0.32 -0.51 4.01 3.98 1weeA14 GLY 4 HA3 0.00 0.13 0.37 -0.51 4.01 4.00 1weeA14 SER 5 H 0.00 0.04 0.10 -0.55 8.46 8.06 1weeA14 SER 5 HA 0.00 0.06 0.32 -0.75 4.49 4.12 1weeA14 SER 5 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 1weeA14 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1weeA14 SER 6 H 0.00 -0.21 -0.35 -0.55 8.46 7.35 1weeA14 SER 6 HA 0.00 0.07 0.29 -0.75 4.49 4.10 1weeA14 SER 6 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 1weeA14 SER 6 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 1weeA14 GLY 7 H 0.00 0.21 0.29 -0.55 8.43 8.38 1weeA14 GLY 7 HA2 0.00 -0.00 0.59 -0.51 4.01 4.09 1weeA14 GLY 7 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1weeA14 MET 8 H 0.00 0.15 0.14 -0.55 8.47 8.21 1weeA14 MET 8 HA 0.00 0.17 0.92 -0.75 4.52 4.86 1weeA14 MET 8 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.09 1weeA14 MET 8 HB3 0.00 0.08 0.02 -0.04 2.03 2.08 1weeA14 MET 8 HG2 -0.00 0.01 0.02 -0.04 2.63 2.61 1weeA14 MET 8 HG3 -0.00 -0.10 0.14 -0.04 2.56 2.56 1weeA14 MET 8 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 1weeA14 GLU 9 H 0.01 0.09 0.13 -0.55 8.60 8.29 1weeA14 GLU 9 HA 0.02 -0.02 0.32 -0.75 4.29 3.86 1weeA14 GLU 9 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1weeA14 GLU 9 HB3 0.03 0.02 -0.07 -0.04 1.99 1.93 1weeA14 GLU 9 HG2 0.01 -0.03 0.12 -0.04 2.34 2.40 1weeA14 GLU 9 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1weeA14 ARG 10 H 0.02 0.07 0.12 -0.55 8.46 8.12 1weeA14 ARG 10 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1weeA14 ARG 10 HB2 0.02 -0.06 0.24 -0.04 1.90 2.06 1weeA14 ARG 10 HB3 0.01 -0.01 0.15 -0.04 1.80 1.92 1weeA14 ARG 10 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1weeA14 ARG 10 HG3 0.01 0.07 0.01 -0.04 1.67 1.72 1weeA14 ARG 10 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1weeA14 ARG 10 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 1weeA14 GLY 11 H 0.01 0.35 0.05 -0.55 8.43 8.29 1weeA14 GLY 11 HA2 -0.00 0.16 0.42 -0.51 4.01 4.08 1weeA14 GLY 11 HA3 0.01 0.04 0.71 -0.51 4.01 4.27 1weeA14 VAL 12 H -0.02 0.11 0.23 -0.55 8.24 8.02 1weeA14 VAL 12 HA -0.02 -0.04 0.37 -0.75 4.13 3.69 1weeA14 VAL 12 HB -0.03 0.34 0.12 -0.04 2.12 2.51 1weeA14 VAL 12 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.84 1weeA14 VAL 12 HG23 -0.06 -0.01 0.15 -0.04 0.95 0.99 1weeA14 ASP 13 H -0.04 0.03 0.17 -0.55 8.40 8.01 1weeA14 ASP 13 HA -0.03 0.19 0.47 -0.75 4.63 4.50 1weeA14 ASP 13 HB2 -0.06 -0.11 0.16 -0.04 2.71 2.67 1weeA14 ASP 13 HB3 -0.06 0.05 -0.00 -0.04 2.70 2.64 1weeA14 ASN 14 H -0.09 -0.01 0.02 -0.55 8.53 7.90 1weeA14 ASN 14 HA -0.32 0.07 0.33 -0.75 4.76 4.09 1weeA14 ASN 14 HB2 -0.10 -0.10 0.10 -0.04 2.88 2.74 1weeA14 ASN 14 HB3 -0.34 0.06 -0.03 -0.04 2.79 2.44 1weeA14 ASN 14 HD21 -0.20 0.04 0.02 -0.04 7.03 6.85 1weeA14 ASN 14 HD22 -0.09 0.01 0.02 -0.04 7.74 7.64 1weeA14 TRP 15 H 0.01 0.01 -0.29 -0.55 7.97 7.16 1weeA14 TRP 15 HA 0.13 0.22 0.82 -0.75 4.62 5.04 1weeA14 TRP 15 HB2 -0.29 -0.10 -0.06 -0.04 3.23 2.73 1weeA14 TRP 15 HB3 0.27 0.08 -0.07 -0.04 3.23 3.47 1weeA14 TRP 15 HD1 -0.07 -0.07 -0.11 -0.04 7.22 6.93 1weeA14 TRP 15 HE1 0.14 -0.02 -0.06 -0.04 10.20 10.22 1weeA14 TRP 15 HE3 0.29 -0.05 0.09 -0.04 7.59 7.87 1weeA14 TRP 15 HZ2 0.12 -0.03 -0.02 -0.04 7.44 7.48 1weeA14 TRP 15 HZ3 0.11 0.04 0.06 -0.04 7.13 7.30 1weeA14 TRP 15 HH2 0.08 0.01 0.01 -0.04 7.19 7.25 1weeA14 LYS 16 H 0.50 0.15 0.01 -0.55 8.42 8.52 1weeA14 LYS 16 HA 0.14 0.21 0.35 -0.75 4.32 4.27 1weeA14 LYS 16 HB2 0.22 0.08 0.04 -0.04 1.87 2.17 1weeA14 LYS 16 HB3 0.26 -0.17 0.08 -0.04 1.79 1.91 1weeA14 LYS 16 HG2 0.11 -0.01 -0.11 -0.04 1.46 1.42 1weeA14 LYS 16 HG3 0.10 0.08 -0.07 -0.04 1.46 1.53 1weeA14 LYS 16 HD2 0.12 0.03 -0.02 -0.04 1.69 1.78 1weeA14 LYS 16 HD3 0.14 -0.10 -0.01 -0.04 1.68 1.67 1weeA14 LYS 16 HE2 0.08 0.03 -0.04 -0.04 2.99 3.02 1weeA14 LYS 16 HE3 0.07 0.02 -0.02 -0.04 2.99 3.01 1weeA14 VAL 17 H 0.06 0.26 0.07 -0.55 8.24 8.08 1weeA14 VAL 17 HA 0.08 0.12 0.86 -0.75 4.13 4.44 1weeA14 VAL 17 HB -0.04 0.04 0.16 -0.04 2.12 2.24 1weeA14 VAL 17 HG13 -0.09 -0.04 -0.35 -0.04 0.97 0.45 1weeA14 VAL 17 HG23 -0.15 0.02 -0.30 -0.04 0.95 0.48 1weeA14 ASP 18 H -0.04 0.19 0.02 -0.55 8.40 8.03 1weeA14 ASP 18 HA -0.03 0.35 1.07 -0.75 4.63 5.27 1weeA14 ASP 18 HB2 0.04 0.01 -0.00 -0.04 2.71 2.71 1weeA14 ASP 18 HB3 0.05 -0.08 0.04 -0.04 2.70 2.67 1weeA14 CYS 19 H -0.00 0.43 0.30 -0.55 8.50 8.68 1weeA14 CYS 19 HA 0.09 0.16 0.70 -0.75 4.58 4.78 1weeA14 CYS 19 HB2 -0.09 0.10 -0.25 -0.04 2.97 2.69 1weeA14 CYS 19 HB3 0.12 -0.16 0.03 -0.04 2.97 2.91 1weeA14 LYS 20 H 0.22 0.11 0.20 -0.55 8.42 8.40 1weeA14 LYS 20 HA 0.07 0.22 0.67 -0.75 4.32 4.54 1weeA14 LYS 20 HB2 0.06 0.09 0.06 -0.04 1.87 2.04 1weeA14 LYS 20 HB3 0.11 0.01 0.10 -0.04 1.79 1.97 1weeA14 LYS 20 HG2 0.20 -0.11 0.16 -0.04 1.46 1.67 1weeA14 LYS 20 HG3 0.11 0.06 -0.05 -0.04 1.46 1.54 1weeA14 LYS 20 HD2 0.17 0.00 0.03 -0.04 1.69 1.85 1weeA14 LYS 20 HD3 0.16 0.06 0.03 -0.04 1.68 1.89 1weeA14 LYS 20 HE2 0.07 0.00 -0.05 -0.04 2.99 2.97 1weeA14 LYS 20 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1weeA14 CYS 21 H 0.14 -0.03 0.09 -0.55 8.50 8.14 1weeA14 CYS 21 HA 0.06 0.11 0.36 -0.75 4.58 4.35 1weeA14 CYS 21 HB2 0.04 0.09 -0.01 -0.04 2.97 3.04 1weeA14 CYS 21 HB3 0.08 0.01 0.13 -0.04 2.97 3.15 1weeA14 GLY 22 H 0.08 -0.20 -0.44 -0.55 8.43 7.32 1weeA14 GLY 22 HA2 0.04 0.11 0.18 -0.51 4.01 3.83 1weeA14 GLY 22 HA3 0.04 0.23 0.89 -0.51 4.01 4.65 1weeA14 THR 23 H 0.08 -0.14 0.04 -0.55 8.28 7.71 1weeA14 THR 23 HA 0.05 0.20 0.91 -0.75 4.39 4.80 1weeA14 THR 23 HB 0.14 -0.07 0.00 -0.04 4.32 4.35 1weeA14 THR 23 HG23 0.08 -0.06 0.04 -0.04 1.22 1.23 1weeA14 LYS 24 H 0.02 0.06 0.22 -0.55 8.42 8.17 1weeA14 LYS 24 HA 0.01 0.32 1.04 -0.75 4.32 4.93 1weeA14 LYS 24 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.80 1weeA14 LYS 24 HB3 0.01 0.03 -0.05 -0.04 1.79 1.75 1weeA14 LYS 24 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1weeA14 LYS 24 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.35 1weeA14 LYS 24 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1weeA14 LYS 24 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.55 1weeA14 LYS 24 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1weeA14 LYS 24 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1weeA14 ASP 25 H 0.01 -0.03 0.18 -0.55 8.40 8.01 1weeA14 ASP 25 HA -0.03 0.15 0.81 -0.75 4.63 4.81 1weeA14 ASP 25 HB2 -0.01 0.02 -0.05 -0.04 2.71 2.64 1weeA14 ASP 25 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.73 1weeA14 ASP 26 H -0.05 0.14 0.11 -0.55 8.40 8.04 1weeA14 ASP 26 HA -0.04 0.00 0.41 -0.75 4.63 4.26 1weeA14 ASP 26 HB2 -0.06 0.01 0.15 -0.04 2.71 2.77 1weeA14 ASP 26 HB3 -0.05 0.07 -0.08 -0.04 2.70 2.60 1weeA14 ASP 27 H 0.07 0.09 0.25 -0.55 8.40 8.26 1weeA14 ASP 27 HA 0.02 0.18 0.64 -0.75 4.63 4.72 1weeA14 ASP 27 HB2 0.11 -0.14 0.21 -0.04 2.71 2.84 1weeA14 ASP 27 HB3 0.03 0.04 0.02 -0.04 2.70 2.76 1weeA14 GLY 28 H 0.08 -0.06 0.14 -0.55 8.43 8.04 1weeA14 GLY 28 HA2 0.02 0.14 0.37 -0.51 4.01 4.02 1weeA14 GLY 28 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1weeA14 GLU 29 H 0.08 -0.06 0.17 -0.55 8.60 8.25 1weeA14 GLU 29 HA 0.05 0.15 0.60 -0.75 4.29 4.34 1weeA14 GLU 29 HB2 0.13 -0.08 0.14 -0.04 2.09 2.23 1weeA14 GLU 29 HB3 0.13 0.04 0.11 -0.04 1.99 2.23 1weeA14 GLU 29 HG2 -0.05 -0.00 0.06 -0.04 2.34 2.30 1weeA14 GLU 29 HG3 0.00 0.08 0.03 -0.04 2.34 2.42 1weeA14 ARG 30 H 0.07 0.11 0.21 -0.55 8.46 8.30 1weeA14 ARG 30 HA 0.06 0.12 0.52 -0.75 4.34 4.29 1weeA14 ARG 30 HB2 0.05 0.06 0.13 -0.04 1.90 2.09 1weeA14 ARG 30 HB3 0.05 -0.04 0.17 -0.04 1.80 1.94 1weeA14 ARG 30 HG2 0.06 -0.03 -0.19 -0.04 1.67 1.46 1weeA14 ARG 30 HG3 0.13 -0.02 0.15 -0.04 1.67 1.89 1weeA14 ARG 30 HD2 0.05 0.06 0.02 -0.04 3.22 3.31 1weeA14 ARG 30 HD3 0.06 -0.01 0.04 -0.04 3.22 3.27 1weeA14 MET 31 H 0.17 0.21 0.19 -0.55 8.47 8.50 1weeA14 MET 31 HA 0.08 0.19 0.92 -0.75 4.52 4.95 1weeA14 MET 31 HB2 0.35 0.02 -0.13 -0.04 2.15 2.35 1weeA14 MET 31 HB3 0.18 -0.17 -0.09 -0.04 2.03 1.90 1weeA14 MET 31 HG2 -0.30 -0.05 -0.42 -0.04 2.63 1.83 1weeA14 MET 31 HG3 -0.11 0.03 -0.63 -0.04 2.56 1.81 1weeA14 MET 31 HE3 -0.17 -0.06 -0.17 -0.04 2.10 1.66 1weeA14 LEU 32 H -0.01 0.33 0.31 -0.55 8.37 8.46 1weeA14 LEU 32 HA -0.48 0.16 0.92 -0.75 4.35 4.19 1weeA14 LEU 32 HB2 -0.35 0.07 0.08 -0.04 1.64 1.40 1weeA14 LEU 32 HB3 -0.26 0.02 -0.11 -0.04 1.64 1.25 1weeA14 LEU 32 HG -0.79 0.05 -0.28 -0.04 1.64 0.57 1weeA14 LEU 32 HD13 -0.65 0.01 -0.05 -0.04 0.93 0.19 1weeA14 LEU 32 HD23 -0.83 -0.02 -0.00 -0.04 0.89 -0.00 1weeA14 ALA 33 H -1.50 0.14 0.08 -0.55 8.40 6.58 1weeA14 ALA 33 HA -0.70 0.22 0.05 -0.75 4.34 3.16 1weeA14 ALA 33 HB3 -1.44 0.01 -0.06 -0.04 1.41 -0.12 1weeA14 CYS 34 H -0.08 0.26 -0.14 -0.55 8.50 8.00 1weeA14 CYS 34 HA -0.06 0.16 0.56 -0.75 4.58 4.49 1weeA14 CYS 34 HB2 -0.26 0.12 0.16 -0.04 2.97 2.96 1weeA14 CYS 34 HB3 -0.06 -0.39 0.32 -0.04 2.97 2.79 1weeA14 ASP 35 H -0.06 0.31 0.26 -0.55 8.40 8.36 1weeA14 ASP 35 HA -0.10 0.08 0.23 -0.75 4.63 4.09 1weeA14 ASP 35 HB2 -0.05 -0.01 0.17 -0.04 2.71 2.78 1weeA14 ASP 35 HB3 -0.07 -0.03 0.01 -0.04 2.70 2.56 1weeA14 GLY 36 H -0.13 -0.12 -0.64 -0.55 8.43 7.01 1weeA14 GLY 36 HA2 -0.04 0.16 0.52 -0.51 4.01 4.14 1weeA14 GLY 36 HA3 -0.07 -0.13 0.28 -0.51 4.01 3.59 1weeA14 CYS 37 H -0.05 -0.13 0.07 -0.55 8.50 7.84 1weeA14 CYS 37 HA 0.03 0.18 0.58 -0.75 4.58 4.62 1weeA14 CYS 37 HB2 0.05 -0.32 0.28 -0.04 2.97 2.93 1weeA14 CYS 37 HB3 0.06 0.09 0.10 -0.04 2.97 3.18 1weeA14 GLY 38 H 0.02 -0.19 0.25 -0.55 8.43 7.96 1weeA14 GLY 38 HA2 -0.07 0.13 0.17 -0.51 4.01 3.73 1weeA14 GLY 38 HA3 0.22 0.23 0.71 -0.51 4.01 4.66 1weeA14 VAL 39 H 0.12 -0.11 0.22 -0.55 8.24 7.92 1weeA14 VAL 39 HA 0.33 0.17 0.53 -0.75 4.13 4.41 1weeA14 VAL 39 HB 0.20 0.01 0.13 -0.04 2.12 2.42 1weeA14 VAL 39 HG13 0.18 -0.04 0.14 -0.04 0.97 1.21 1weeA14 VAL 39 HG23 0.26 0.03 -0.07 -0.04 0.95 1.13 1weeA14 TRP 40 H 0.51 0.73 0.36 -0.55 7.97 9.02 1weeA14 TRP 40 HA 0.09 0.30 0.34 -0.75 4.62 4.60 1weeA14 TRP 40 HB2 -0.04 0.04 0.04 -0.04 3.23 3.23 1weeA14 TRP 40 HB3 -0.07 -0.15 -0.15 -0.04 3.23 2.82 1weeA14 TRP 40 HD1 0.10 0.16 0.07 -0.04 7.22 7.51 1weeA14 TRP 40 HE1 -0.74 0.03 -0.03 -0.04 10.20 9.42 1weeA14 TRP 40 HE3 -0.10 -0.16 -0.57 -0.04 7.59 6.71 1weeA14 TRP 40 HZ2 -0.87 0.04 -0.04 -0.04 7.44 6.53 1weeA14 TRP 40 HZ3 -0.11 0.14 0.02 -0.04 7.13 7.13 1weeA14 TRP 40 HH2 -0.20 0.02 -0.01 -0.04 7.19 6.96 1weeA14 HIS 41 H 0.18 0.06 0.21 -0.55 8.41 8.32 1weeA14 HIS 41 HA 0.03 0.13 0.59 -0.75 4.63 4.62 1weeA14 HIS 41 HB2 0.08 0.07 -0.08 -0.04 3.26 3.29 1weeA14 HIS 41 HB3 0.08 -0.02 -0.02 -0.04 3.20 3.19 1weeA14 HIS 41 HD2 0.19 -0.17 0.13 -0.04 6.97 7.07 1weeA14 HIS 41 HE1 0.18 -0.14 -0.03 -0.04 7.75 7.72 1weeA14 HIS 42 H 0.04 0.12 0.11 -0.55 8.41 8.13 1weeA14 HIS 42 HA 0.05 0.29 0.51 -0.75 4.63 4.72 1weeA14 HIS 42 HB2 0.07 -0.04 0.22 -0.04 3.26 3.47 1weeA14 HIS 42 HB3 0.03 -0.09 0.09 -0.04 3.20 3.20 1weeA14 HIS 42 HD2 0.05 -0.07 0.05 -0.04 6.97 6.96 1weeA14 HIS 42 HE1 0.01 -0.10 0.04 -0.04 7.75 7.66 1weeA14 THR 43 H 0.09 0.55 0.35 -0.55 8.28 8.72 1weeA14 THR 43 HA -0.08 0.11 0.32 -0.75 4.39 3.98 1weeA14 THR 43 HB -0.03 0.04 -0.03 -0.04 4.32 4.27 1weeA14 THR 43 HG23 -0.05 0.07 -0.04 -0.04 1.22 1.17 1weeA14 ARG 44 H 0.06 0.05 -0.25 -0.55 8.46 7.77 1weeA14 ARG 44 HA 0.01 0.13 0.54 -0.75 4.34 4.26 1weeA14 ARG 44 HB2 0.00 -0.08 0.06 -0.04 1.90 1.84 1weeA14 ARG 44 HB3 0.00 0.08 0.02 -0.04 1.80 1.86 1weeA14 ARG 44 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1weeA14 ARG 44 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 1weeA14 ARG 44 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1weeA14 ARG 44 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 1weeA14 CYS 45 H 0.11 -0.02 -0.19 -0.55 8.50 7.85 1weeA14 CYS 45 HA 0.07 0.09 0.38 -0.75 4.58 4.37 1weeA14 CYS 45 HB2 0.22 0.05 0.18 -0.04 2.97 3.38 1weeA14 CYS 45 HB3 0.19 0.01 0.03 -0.04 2.97 3.16 1weeA14 ILE 46 H 0.04 0.37 -0.36 -0.55 8.25 7.75 1weeA14 ILE 46 HA 0.02 0.04 0.45 -0.75 4.18 3.94 1weeA14 ILE 46 HB -0.05 -0.01 -0.04 -0.04 1.89 1.75 1weeA14 ILE 46 HG12 -0.10 -0.04 0.00 -0.04 1.49 1.32 1weeA14 ILE 46 HG13 -0.07 0.13 -0.35 -0.04 1.21 0.88 1weeA14 ILE 46 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 1weeA14 ILE 46 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.35 1weeA14 GLY 47 H 0.00 0.08 -0.51 -0.55 8.43 7.46 1weeA14 GLY 47 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 1weeA14 GLY 47 HA3 -0.00 0.13 0.72 -0.51 4.01 4.35 1weeA14 ILE 48 H -0.01 0.14 0.17 -0.55 8.25 8.00 1weeA14 ILE 48 HA -0.03 0.13 0.84 -0.75 4.18 4.37 1weeA14 ILE 48 HB -0.03 -0.07 -0.08 -0.04 1.89 1.66 1weeA14 ILE 48 HG12 -0.07 0.02 -0.33 -0.04 1.49 1.07 1weeA14 ILE 48 HG13 -0.08 -0.04 -0.15 -0.04 1.21 0.89 1weeA14 ILE 48 HG23 -0.03 -0.07 -0.29 -0.04 0.93 0.50 1weeA14 ILE 48 HD13 -0.07 -0.03 -0.23 -0.04 0.88 0.51 1weeA14 ASN 49 H -0.02 0.11 0.03 -0.55 8.53 8.11 1weeA14 ASN 49 HA -0.01 0.12 0.57 -0.75 4.76 4.69 1weeA14 ASN 49 HB2 -0.01 0.07 0.04 -0.04 2.88 2.94 1weeA14 ASN 49 HB3 -0.01 -0.02 -0.09 -0.04 2.79 2.63 1weeA14 ASN 49 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.04 1weeA14 ASN 49 HD22 -0.01 0.03 0.02 -0.04 7.74 7.75 1weeA14 ASN 50 H -0.01 0.15 0.16 -0.55 8.53 8.29 1weeA14 ASN 50 HA -0.01 0.13 0.39 -0.75 4.76 4.52 1weeA14 ASN 50 HB2 -0.00 0.01 0.15 -0.04 2.88 3.00 1weeA14 ASN 50 HB3 -0.00 -0.00 0.03 -0.04 2.79 2.78 1weeA14 ASN 50 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 1weeA14 ASN 50 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1weeA14 ALA 51 H -0.01 -0.01 -0.41 -0.55 8.40 7.43 1weeA14 ALA 51 HA -0.01 0.15 0.55 -0.75 4.34 4.29 1weeA14 ALA 51 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 1weeA14 ASP 52 H -0.01 0.44 -0.86 -0.55 8.40 7.42 1weeA14 ASP 52 HA -0.02 0.02 0.38 -0.75 4.63 4.25 1weeA14 ASP 52 HB2 -0.02 0.10 -0.42 -0.04 2.71 2.33 1weeA14 ASP 52 HB3 -0.02 -0.06 -0.19 -0.04 2.70 2.39 1weeA14 ALA 53 H -0.03 0.10 0.13 -0.55 8.40 8.06 1weeA14 ALA 53 HA -0.03 0.22 0.87 -0.75 4.34 4.65 1weeA14 ALA 53 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1weeA14 LEU 54 H -0.04 0.00 0.06 -0.55 8.37 7.85 1weeA14 LEU 54 HA -0.11 0.16 0.63 -0.75 4.35 4.28 1weeA14 LEU 54 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.53 1weeA14 LEU 54 HB3 -0.09 0.08 0.01 -0.04 1.64 1.59 1weeA14 LEU 54 HG -0.05 -0.18 -0.83 -0.04 1.64 0.54 1weeA14 LEU 54 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 1weeA14 LEU 54 HD23 -0.11 0.03 0.02 -0.04 0.89 0.79 1weeA14 PRO 55 HA -0.03 0.06 0.39 -0.51 4.44 4.34 1weeA14 PRO 55 HB2 0.00 -0.01 -0.18 -0.04 2.28 2.05 1weeA14 PRO 55 HB3 -0.03 0.09 -0.00 -0.04 2.02 2.04 1weeA14 PRO 55 HG2 -0.01 -0.03 -0.17 -0.04 2.03 1.78 1weeA14 PRO 55 HG3 -0.10 0.08 -0.09 -0.04 2.03 1.88 1weeA14 PRO 55 HD2 -0.16 0.11 0.12 -0.04 3.68 3.71 1weeA14 PRO 55 HD3 -0.13 0.15 -0.02 -0.04 3.65 3.61 1weeA14 SER 56 H -0.02 0.12 0.12 -0.55 8.46 8.15 1weeA14 SER 56 HA -0.02 0.10 0.37 -0.75 4.49 4.18 1weeA14 SER 56 HB2 -0.02 0.01 0.13 -0.04 3.95 4.04 1weeA14 SER 56 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.96 1weeA14 LYS 57 H -0.00 0.08 -0.25 -0.55 8.42 7.69 1weeA14 LYS 57 HA -0.01 0.16 0.70 -0.75 4.32 4.42 1weeA14 LYS 57 HB2 -0.02 -0.04 -0.02 -0.04 1.87 1.76 1weeA14 LYS 57 HB3 -0.03 -0.01 -0.11 -0.04 1.79 1.60 1weeA14 LYS 57 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 1weeA14 LYS 57 HG3 -0.02 0.10 -0.34 -0.04 1.46 1.15 1weeA14 LYS 57 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 1weeA14 LYS 57 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1weeA14 LYS 57 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.91 1weeA14 LYS 57 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1weeA14 PHE 58 H 0.07 0.23 0.00 -0.55 8.34 8.09 1weeA14 PHE 58 HA -0.11 0.18 0.79 -0.75 4.62 4.73 1weeA14 PHE 58 HB2 -0.12 0.06 -0.04 -0.04 3.15 3.01 1weeA14 PHE 58 HB3 -0.14 -0.00 0.16 -0.04 3.06 3.03 1weeA14 PHE 58 HD2 -0.17 0.13 -0.21 -0.04 7.28 6.99 1weeA14 PHE 58 HE2 -0.17 0.12 -0.15 -0.04 7.38 7.15 1weeA14 PHE 58 HZ -0.32 -0.04 -0.12 -0.04 7.32 6.81 1weeA14 LEU 59 H -0.22 0.33 0.03 -0.55 8.37 7.96 1weeA14 LEU 59 HA -0.39 0.03 0.94 -0.75 4.35 4.18 1weeA14 LEU 59 HB2 -0.16 0.08 0.10 -0.04 1.64 1.61 1weeA14 LEU 59 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.35 1weeA14 LEU 59 HG -0.09 0.09 -0.13 -0.04 1.64 1.47 1weeA14 LEU 59 HD13 -0.12 -0.00 -0.11 -0.04 0.93 0.66 1weeA14 LEU 59 HD23 -0.09 0.06 -0.54 -0.04 0.89 0.28 1weeA14 CYS 60 H -0.68 0.07 0.04 -0.55 8.50 7.39 1weeA14 CYS 60 HA -0.64 0.12 0.30 -0.75 4.58 3.60 1weeA14 CYS 60 HB2 -0.18 0.06 0.11 -0.04 2.97 2.93 1weeA14 CYS 60 HB3 -0.38 0.03 0.15 -0.04 2.97 2.73 1weeA14 PHE 61 H -0.42 0.13 0.14 -0.55 8.34 7.63 1weeA14 PHE 61 HA -0.07 0.15 0.36 -0.75 4.62 4.31 1weeA14 PHE 61 HB2 -0.04 -0.16 0.17 -0.04 3.15 3.08 1weeA14 PHE 61 HB3 -0.03 0.10 0.05 -0.04 3.06 3.14 1weeA14 PHE 61 HD2 -0.04 -0.01 0.07 -0.04 7.28 7.26 1weeA14 PHE 61 HE2 -0.00 0.01 0.03 -0.04 7.38 7.37 1weeA14 PHE 61 HZ 0.03 0.02 0.02 -0.04 7.32 7.35 1weeA14 ARG 62 H 0.16 0.06 -0.10 -0.55 8.46 8.03 1weeA14 ARG 62 HA 0.04 0.10 0.32 -0.75 4.34 4.05 1weeA14 ARG 62 HB2 0.02 -0.14 0.07 -0.04 1.90 1.80 1weeA14 ARG 62 HB3 0.02 0.08 -0.02 -0.04 1.80 1.84 1weeA14 ARG 62 HG2 0.04 0.07 0.04 -0.04 1.67 1.77 1weeA14 ARG 62 HG3 0.07 -0.06 0.06 -0.04 1.67 1.70 1weeA14 ARG 62 HD2 0.04 0.04 0.01 -0.04 3.22 3.26 1weeA14 ARG 62 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 1weeA14 CYS 63 H -0.05 -0.04 -0.26 -0.55 8.50 7.60 1weeA14 CYS 63 HA -0.05 -0.00 0.32 -0.75 4.58 4.10 1weeA14 CYS 63 HB2 -0.18 0.11 -0.06 -0.04 2.97 2.81 1weeA14 CYS 63 HB3 -0.13 0.06 -0.08 -0.04 2.97 2.79 1weeA14 ILE 64 H -0.10 0.60 -0.26 -0.55 8.25 7.93 1weeA14 ILE 64 HA -0.07 -0.06 0.32 -0.75 4.18 3.62 1weeA14 ILE 64 HB -0.03 0.21 0.13 -0.04 1.89 2.16 1weeA14 ILE 64 HG12 -0.11 -0.11 0.07 -0.04 1.49 1.30 1weeA14 ILE 64 HG13 -0.16 0.29 -0.07 -0.04 1.21 1.23 1weeA14 ILE 64 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1weeA14 ILE 64 HD13 -0.13 -0.06 0.01 -0.04 0.88 0.66 1weeA14 GLU 65 H -0.01 0.47 -0.33 -0.55 8.60 8.18 1weeA14 GLU 65 HA -0.01 0.07 0.59 -0.75 4.29 4.20 1weeA14 GLU 65 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 1weeA14 GLU 65 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 1weeA14 GLU 65 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 1weeA14 GLU 65 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.23 1weeA14 LEU 66 H -0.02 0.37 0.09 -0.55 8.37 8.27 1weeA14 LEU 66 HA -0.01 -0.02 0.33 -0.75 4.35 3.91 1weeA14 LEU 66 HB2 -0.01 -0.09 0.00 -0.04 1.64 1.50 1weeA14 LEU 66 HB3 -0.03 -0.02 0.16 -0.04 1.64 1.71 1weeA14 LEU 66 HG -0.02 -0.01 -0.25 -0.04 1.64 1.32 1weeA14 LEU 66 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1weeA14 LEU 66 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 1weeA14 SER 67 H -0.03 0.63 -0.24 -0.55 8.46 8.27 1weeA14 SER 67 HA -0.02 -0.16 0.27 -0.75 4.49 3.82 1weeA14 SER 67 HB2 -0.03 0.18 0.10 -0.04 3.95 4.16 1weeA14 SER 67 HB3 -0.03 -0.12 -0.01 -0.04 3.93 3.73 1weeA14 GLY 68 H -0.01 -0.00 0.23 -0.55 8.43 8.10 1weeA14 GLY 68 HA2 -0.01 0.21 0.71 -0.51 4.01 4.41 1weeA14 GLY 68 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 1weeA14 PRO 69 HA -0.01 0.16 0.42 -0.51 4.44 4.50 1weeA14 PRO 69 HB2 -0.01 0.02 0.13 -0.04 2.28 2.37 1weeA14 PRO 69 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 1weeA14 PRO 69 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.96 1weeA14 PRO 69 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 1weeA14 PRO 69 HD2 -0.01 -0.10 0.23 -0.04 3.68 3.76 1weeA14 PRO 69 HD3 -0.01 0.15 0.20 -0.04 3.65 3.94 1weeA14 SER 70 H -0.01 0.11 -1.41 -0.55 8.46 6.60 1weeA14 SER 70 HA -0.02 0.06 0.40 -0.75 4.49 4.18 1weeA14 SER 70 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1weeA14 SER 70 HB3 -0.02 -0.10 -0.06 -0.04 3.93 3.71 1weeA14 SER 71 H -0.01 0.56 -0.76 -0.55 8.46 7.70 1weeA14 SER 71 HA -0.01 -0.03 0.41 -0.75 4.49 4.10 1weeA14 SER 71 HB2 -0.01 0.22 -0.08 -0.04 3.95 4.04 1weeA14 SER 71 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.77 1weeA14 GLY 72 H -0.01 0.10 0.03 -0.55 8.43 8.01 1weeA14 GLY 72 HA2 -0.00 0.10 0.19 -0.51 4.01 3.78 1weeA14 GLY 72 HA3 -0.01 0.14 0.28 -0.51 4.01 3.92