============================================================================= 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 2.492 16.282 0.086 -99.200 -91.000 TRP6 15 1.020 3.561 14.703 -1.303 -99.200 -91.000 TRP 40 1.040 2.647 11.138 1.522 -99.200 -91.000 TRP6 40 1.020 2.790 10.975 -0.828 -99.200 -91.000 HIS 41 0.900 3.369 3.594 5.543 -99.200 -91.000 HIS 42 0.900 10.278 5.615 5.509 -99.200 -91.000 PHE 58 1.000 1.982 0.471 1.051 -99.200 -91.000 PHE 61 1.000 3.341 -5.143 7.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA4 GLY 1 HA2 -0.00 -0.11 0.18 -0.51 4.01 3.57 1weeA4 GLY 1 HA3 -0.00 -0.03 0.08 -0.51 4.01 3.55 1weeA4 SER 2 H -0.00 0.08 0.06 -0.55 8.46 8.05 1weeA4 SER 2 HA -0.00 0.05 0.36 -0.75 4.49 4.15 1weeA4 SER 2 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 1weeA4 SER 2 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1weeA4 SER 3 H -0.00 0.10 -0.16 -0.55 8.46 7.86 1weeA4 SER 3 HA -0.00 0.11 0.52 -0.75 4.49 4.36 1weeA4 SER 3 HB2 -0.00 0.08 -0.25 -0.04 3.95 3.74 1weeA4 SER 3 HB3 -0.00 -0.06 -0.04 -0.04 3.93 3.79 1weeA4 GLY 4 H -0.00 0.14 0.08 -0.55 8.43 8.11 1weeA4 GLY 4 HA2 -0.00 0.16 0.78 -0.51 4.01 4.43 1weeA4 GLY 4 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1weeA4 SER 5 H -0.00 0.12 0.15 -0.55 8.46 8.18 1weeA4 SER 5 HA -0.00 0.25 0.89 -0.75 4.49 4.88 1weeA4 SER 5 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1weeA4 SER 5 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.85 1weeA4 SER 6 H -0.00 0.22 0.08 -0.55 8.46 8.21 1weeA4 SER 6 HA -0.00 0.12 0.90 -0.75 4.49 4.76 1weeA4 SER 6 HB2 0.00 0.06 -0.10 -0.04 3.95 3.88 1weeA4 SER 6 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 1weeA4 GLY 7 H -0.00 0.14 0.01 -0.55 8.43 8.03 1weeA4 GLY 7 HA2 0.00 0.05 0.32 -0.51 4.01 3.88 1weeA4 GLY 7 HA3 -0.00 0.13 0.60 -0.51 4.01 4.23 1weeA4 MET 8 H -0.00 0.27 0.20 -0.55 8.47 8.39 1weeA4 MET 8 HA -0.01 0.15 0.67 -0.75 4.52 4.57 1weeA4 MET 8 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 1weeA4 MET 8 HB3 -0.01 0.09 -0.22 -0.04 2.03 1.85 1weeA4 MET 8 HG2 -0.01 0.06 -0.13 -0.04 2.63 2.51 1weeA4 MET 8 HG3 -0.02 0.05 -0.06 -0.04 2.56 2.49 1weeA4 MET 8 HE3 -0.00 0.03 0.08 -0.04 2.10 2.17 1weeA4 GLU 9 H -0.01 0.18 0.11 -0.55 8.60 8.33 1weeA4 GLU 9 HA -0.00 0.24 0.85 -0.75 4.29 4.62 1weeA4 GLU 9 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1weeA4 GLU 9 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 1weeA4 GLU 9 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.18 1weeA4 GLU 9 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1weeA4 ARG 10 H -0.02 0.06 -0.28 -0.55 8.46 7.67 1weeA4 ARG 10 HA -0.06 0.25 0.90 -0.75 4.34 4.67 1weeA4 ARG 10 HB2 -0.04 -0.04 0.02 -0.04 1.90 1.80 1weeA4 ARG 10 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.76 1weeA4 ARG 10 HG2 -0.06 0.07 0.04 -0.04 1.67 1.68 1weeA4 ARG 10 HG3 -0.04 -0.05 -0.20 -0.04 1.67 1.34 1weeA4 ARG 10 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.14 1weeA4 ARG 10 HD3 -0.05 0.03 0.00 -0.04 3.22 3.16 1weeA4 GLY 11 H -0.11 0.14 0.15 -0.55 8.43 8.07 1weeA4 GLY 11 HA2 -0.10 0.02 0.32 -0.51 4.01 3.75 1weeA4 GLY 11 HA3 -0.05 0.20 0.84 -0.51 4.01 4.48 1weeA4 VAL 12 H -0.03 0.26 0.15 -0.55 8.24 8.07 1weeA4 VAL 12 HA -0.03 0.06 0.98 -0.75 4.13 4.38 1weeA4 VAL 12 HB 0.02 0.06 0.14 -0.04 2.12 2.30 1weeA4 VAL 12 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 1weeA4 VAL 12 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.73 1weeA4 ASP 13 H 0.14 -0.06 0.13 -0.55 8.40 8.06 1weeA4 ASP 13 HA 0.07 0.28 0.93 -0.75 4.63 5.16 1weeA4 ASP 13 HB2 0.06 0.05 -0.14 -0.04 2.71 2.63 1weeA4 ASP 13 HB3 0.11 -0.07 0.05 -0.04 2.70 2.74 1weeA4 ASN 14 H 0.26 -0.11 0.19 -0.55 8.53 8.32 1weeA4 ASN 14 HA 0.12 0.31 0.90 -0.75 4.76 5.33 1weeA4 ASN 14 HB2 0.11 0.05 -0.02 -0.04 2.88 2.98 1weeA4 ASN 14 HB3 0.19 -0.04 0.07 -0.04 2.79 2.97 1weeA4 ASN 14 HD21 -0.01 -0.05 -0.13 -0.04 7.03 6.80 1weeA4 ASN 14 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 1weeA4 TRP 15 H 0.56 -0.15 0.12 -0.55 7.97 7.94 1weeA4 TRP 15 HA 0.49 0.08 0.36 -0.75 4.62 4.80 1weeA4 TRP 15 HB2 -0.01 -0.06 0.22 -0.04 3.23 3.34 1weeA4 TRP 15 HB3 -0.15 0.01 0.03 -0.04 3.23 3.08 1weeA4 TRP 15 HD1 0.06 -0.16 0.12 -0.04 7.22 7.20 1weeA4 TRP 15 HE1 0.05 0.04 0.02 -0.04 10.20 10.28 1weeA4 TRP 15 HE3 -2.12 -0.05 -0.09 -0.04 7.59 5.29 1weeA4 TRP 15 HZ2 0.03 0.03 0.01 -0.04 7.44 7.46 1weeA4 TRP 15 HZ3 -2.20 -0.01 -0.06 -0.04 7.13 4.83 1weeA4 TRP 15 HH2 -0.18 0.03 -0.00 -0.04 7.19 6.99 1weeA4 LYS 16 H 0.28 0.31 0.35 -0.55 8.42 8.80 1weeA4 LYS 16 HA 0.20 0.11 0.32 -0.75 4.32 4.19 1weeA4 LYS 16 HB2 0.06 0.09 0.34 -0.04 1.87 2.32 1weeA4 LYS 16 HB3 0.10 -0.07 0.23 -0.04 1.79 2.01 1weeA4 LYS 16 HG2 0.10 0.13 0.08 -0.04 1.46 1.73 1weeA4 LYS 16 HG3 0.03 0.04 0.12 -0.04 1.46 1.61 1weeA4 LYS 16 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 1weeA4 LYS 16 HD3 0.06 0.02 -0.00 -0.04 1.68 1.71 1weeA4 LYS 16 HE2 0.04 -0.03 0.02 -0.04 2.99 2.99 1weeA4 LYS 16 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1weeA4 VAL 17 H 0.27 0.65 0.34 -0.55 8.24 8.95 1weeA4 VAL 17 HA 0.40 -0.05 0.55 -0.75 4.13 4.27 1weeA4 VAL 17 HB 0.09 0.29 0.08 -0.04 2.12 2.54 1weeA4 VAL 17 HG13 0.03 -0.05 -0.45 -0.04 0.97 0.45 1weeA4 VAL 17 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.74 1weeA4 ASP 18 H 0.13 0.31 -0.03 -0.55 8.40 8.27 1weeA4 ASP 18 HA 0.02 0.47 1.00 -0.75 4.63 5.37 1weeA4 ASP 18 HB2 0.07 -0.04 0.03 -0.04 2.71 2.73 1weeA4 ASP 18 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.69 1weeA4 CYS 19 H -0.08 0.29 0.15 -0.55 8.50 8.32 1weeA4 CYS 19 HA -0.59 0.22 0.89 -0.75 4.58 4.34 1weeA4 CYS 19 HB2 -0.51 0.14 0.10 -0.04 2.97 2.65 1weeA4 CYS 19 HB3 -0.11 -0.09 0.11 -0.04 2.97 2.84 1weeA4 LYS 20 H 0.04 0.12 0.18 -0.55 8.42 8.21 1weeA4 LYS 20 HA 0.05 0.16 0.37 -0.75 4.32 4.14 1weeA4 LYS 20 HB2 0.04 0.10 0.05 -0.04 1.87 2.02 1weeA4 LYS 20 HB3 0.13 -0.03 0.14 -0.04 1.79 2.00 1weeA4 LYS 20 HG2 0.16 -0.20 0.14 -0.04 1.46 1.52 1weeA4 LYS 20 HG3 0.06 0.11 -0.11 -0.04 1.46 1.49 1weeA4 LYS 20 HD2 0.14 -0.06 0.06 -0.04 1.69 1.79 1weeA4 LYS 20 HD3 0.18 0.01 0.02 -0.04 1.68 1.85 1weeA4 LYS 20 HE2 -0.28 0.05 0.01 -0.04 2.99 2.72 1weeA4 LYS 20 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.90 1weeA4 CYS 21 H 0.08 -0.06 -0.20 -0.55 8.50 7.77 1weeA4 CYS 21 HA 0.04 0.10 0.33 -0.75 4.58 4.30 1weeA4 CYS 21 HB2 0.20 -0.12 0.00 -0.04 2.97 3.01 1weeA4 CYS 21 HB3 0.04 0.09 -0.01 -0.04 2.97 3.06 1weeA4 GLY 22 H 0.06 -0.03 -0.36 -0.55 8.43 7.55 1weeA4 GLY 22 HA2 0.03 0.10 0.21 -0.51 4.01 3.83 1weeA4 GLY 22 HA3 0.03 0.23 0.94 -0.51 4.01 4.69 1weeA4 THR 23 H 0.06 -0.05 0.14 -0.55 8.28 7.88 1weeA4 THR 23 HA 0.05 0.21 0.94 -0.75 4.39 4.85 1weeA4 THR 23 HB 0.13 -0.14 0.04 -0.04 4.32 4.31 1weeA4 THR 23 HG23 0.09 -0.12 -0.02 -0.04 1.22 1.13 1weeA4 LYS 24 H 0.03 0.07 0.22 -0.55 8.42 8.19 1weeA4 LYS 24 HA 0.04 0.41 1.05 -0.75 4.32 5.07 1weeA4 LYS 24 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1weeA4 LYS 24 HB3 0.03 0.02 -0.03 -0.04 1.79 1.76 1weeA4 LYS 24 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.35 1weeA4 LYS 24 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 1weeA4 LYS 24 HD2 0.02 -0.06 0.08 -0.04 1.69 1.70 1weeA4 LYS 24 HD3 0.01 -0.00 0.06 -0.04 1.68 1.70 1weeA4 LYS 24 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1weeA4 LYS 24 HE3 0.01 0.05 -0.00 -0.04 2.99 3.02 1weeA4 ASP 25 H 0.02 -0.02 0.16 -0.55 8.40 8.02 1weeA4 ASP 25 HA -0.02 0.21 0.83 -0.75 4.63 4.90 1weeA4 ASP 25 HB2 -0.02 0.08 -0.09 -0.04 2.71 2.64 1weeA4 ASP 25 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.62 1weeA4 ASP 26 H -0.10 0.15 0.08 -0.55 8.40 7.98 1weeA4 ASP 26 HA -0.04 0.02 0.33 -0.75 4.63 4.19 1weeA4 ASP 26 HB2 -0.16 0.01 0.16 -0.04 2.71 2.68 1weeA4 ASP 26 HB3 -0.12 -0.02 -0.02 -0.04 2.70 2.51 1weeA4 ASP 27 H 0.06 0.16 0.17 -0.55 8.40 8.23 1weeA4 ASP 27 HA -0.01 0.21 0.67 -0.75 4.63 4.75 1weeA4 ASP 27 HB2 -0.01 0.04 0.22 -0.04 2.71 2.91 1weeA4 ASP 27 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 1weeA4 GLY 28 H -0.03 0.24 -0.75 -0.55 8.43 7.33 1weeA4 GLY 28 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1weeA4 GLY 28 HA3 -0.02 0.14 0.48 -0.51 4.01 4.11 1weeA4 GLU 29 H 0.02 0.26 -0.90 -0.55 8.60 7.42 1weeA4 GLU 29 HA 0.02 0.09 0.48 -0.75 4.29 4.12 1weeA4 GLU 29 HB2 0.11 -0.07 0.01 -0.04 2.09 2.10 1weeA4 GLU 29 HB3 0.09 -0.01 0.02 -0.04 1.99 2.04 1weeA4 GLU 29 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1weeA4 GLU 29 HG3 -0.03 0.14 0.04 -0.04 2.34 2.46 1weeA4 ARG 30 H 0.04 0.11 0.16 -0.55 8.46 8.21 1weeA4 ARG 30 HA 0.02 0.11 0.44 -0.75 4.34 4.15 1weeA4 ARG 30 HB2 0.03 0.07 0.11 -0.04 1.90 2.07 1weeA4 ARG 30 HB3 0.05 -0.04 0.09 -0.04 1.80 1.86 1weeA4 ARG 30 HG2 0.09 -0.02 -0.15 -0.04 1.67 1.55 1weeA4 ARG 30 HG3 0.07 -0.02 0.13 -0.04 1.67 1.81 1weeA4 ARG 30 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 1weeA4 ARG 30 HD3 0.05 0.00 -0.03 -0.04 3.22 3.21 1weeA4 MET 31 H 0.09 0.26 0.20 -0.55 8.47 8.47 1weeA4 MET 31 HA 0.13 0.20 0.83 -0.75 4.52 4.93 1weeA4 MET 31 HB2 0.15 0.02 -0.15 -0.04 2.15 2.13 1weeA4 MET 31 HB3 0.31 -0.20 -0.09 -0.04 2.03 2.02 1weeA4 MET 31 HG2 -0.03 -0.05 -0.66 -0.04 2.63 1.85 1weeA4 MET 31 HG3 0.06 0.15 -0.70 -0.04 2.56 2.03 1weeA4 MET 31 HE3 0.00 0.02 -0.24 -0.04 2.10 1.84 1weeA4 LEU 32 H 0.26 0.19 0.30 -0.55 8.37 8.57 1weeA4 LEU 32 HA 0.57 0.16 0.80 -0.75 4.35 5.13 1weeA4 LEU 32 HB2 0.08 0.12 0.01 -0.04 1.64 1.81 1weeA4 LEU 32 HB3 0.12 0.00 -0.22 -0.04 1.64 1.51 1weeA4 LEU 32 HG -0.02 -0.00 -0.35 -0.04 1.64 1.23 1weeA4 LEU 32 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 1weeA4 LEU 32 HD23 -0.24 -0.04 -0.01 -0.04 0.89 0.56 1weeA4 ALA 33 H -0.71 0.18 0.04 -0.55 8.40 7.37 1weeA4 ALA 33 HA -0.72 0.07 -0.08 -0.75 4.34 2.86 1weeA4 ALA 33 HB3 -1.19 0.03 -0.12 -0.04 1.41 0.08 1weeA4 CYS 34 H -0.13 0.39 0.34 -0.55 8.50 8.56 1weeA4 CYS 34 HA 0.11 0.17 0.59 -0.75 4.58 4.70 1weeA4 CYS 34 HB2 -0.04 0.07 0.13 -0.04 2.97 3.09 1weeA4 CYS 34 HB3 -0.08 -0.19 0.39 -0.04 2.97 3.06 1weeA4 ASP 35 H -0.07 0.12 0.38 -0.55 8.40 8.29 1weeA4 ASP 35 HA -0.12 0.10 0.27 -0.75 4.63 4.12 1weeA4 ASP 35 HB2 -0.07 0.04 0.20 -0.04 2.71 2.84 1weeA4 ASP 35 HB3 -0.09 -0.08 0.07 -0.04 2.70 2.56 1weeA4 GLY 36 H -0.17 0.07 -0.32 -0.55 8.43 7.47 1weeA4 GLY 36 HA2 -0.11 0.09 0.32 -0.51 4.01 3.80 1weeA4 GLY 36 HA3 -0.15 -0.14 0.32 -0.51 4.01 3.53 1weeA4 CYS 37 H -0.12 -0.15 0.04 -0.55 8.50 7.72 1weeA4 CYS 37 HA -0.07 0.25 0.85 -0.75 4.58 4.85 1weeA4 CYS 37 HB2 -0.04 0.08 -0.02 -0.04 2.97 2.94 1weeA4 CYS 37 HB3 -0.05 0.00 0.03 -0.04 2.97 2.91 1weeA4 GLY 38 H -0.12 -0.18 0.19 -0.55 8.43 7.77 1weeA4 GLY 38 HA2 -0.24 0.03 0.14 -0.51 4.01 3.44 1weeA4 GLY 38 HA3 -0.17 0.25 0.94 -0.51 4.01 4.52 1weeA4 VAL 39 H -0.13 -0.03 0.34 -0.55 8.24 7.87 1weeA4 VAL 39 HA -0.10 0.34 1.01 -0.75 4.13 4.62 1weeA4 VAL 39 HB 0.18 -0.17 0.12 -0.04 2.12 2.21 1weeA4 VAL 39 HG13 0.19 0.15 0.06 -0.04 0.97 1.33 1weeA4 VAL 39 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 1weeA4 TRP 40 H 0.18 0.52 0.15 -0.55 7.97 8.27 1weeA4 TRP 40 HA 0.11 0.21 0.12 -0.75 4.62 4.31 1weeA4 TRP 40 HB2 0.07 -0.02 -0.10 -0.04 3.23 3.14 1weeA4 TRP 40 HB3 0.09 -0.06 -0.21 -0.04 3.23 3.01 1weeA4 TRP 40 HD1 0.14 0.07 -1.00 -0.04 7.22 6.38 1weeA4 TRP 40 HE1 -0.26 -0.08 -0.12 -0.04 10.20 9.70 1weeA4 TRP 40 HE3 0.12 -0.09 -0.72 -0.04 7.59 6.86 1weeA4 TRP 40 HZ2 -2.12 0.03 -0.06 -0.04 7.44 5.25 1weeA4 TRP 40 HZ3 0.09 0.14 0.04 -0.04 7.13 7.35 1weeA4 TRP 40 HH2 -0.40 0.06 -0.02 -0.04 7.19 6.80 1weeA4 HIS 41 H 0.29 0.11 0.26 -0.55 8.41 8.52 1weeA4 HIS 41 HA -0.10 0.10 0.69 -0.75 4.63 4.57 1weeA4 HIS 41 HB2 -0.11 0.10 -0.03 -0.04 3.26 3.18 1weeA4 HIS 41 HB3 -0.04 -0.03 -0.07 -0.04 3.20 3.02 1weeA4 HIS 41 HD2 0.13 0.04 -0.96 -0.04 6.97 6.14 1weeA4 HIS 41 HE1 0.16 -0.06 0.11 -0.04 7.75 7.91 1weeA4 HIS 42 H -0.26 0.13 0.10 -0.55 8.41 7.83 1weeA4 HIS 42 HA 0.05 0.38 0.54 -0.75 4.63 4.85 1weeA4 HIS 42 HB2 0.04 -0.09 0.28 -0.04 3.26 3.44 1weeA4 HIS 42 HB3 0.03 0.06 0.12 -0.04 3.20 3.37 1weeA4 HIS 42 HD2 0.02 0.10 -0.10 -0.04 6.97 6.94 1weeA4 HIS 42 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 1weeA4 THR 43 H 0.06 0.46 0.37 -0.55 8.28 8.62 1weeA4 THR 43 HA -0.10 0.04 0.24 -0.75 4.39 3.82 1weeA4 THR 43 HB -0.01 0.09 0.03 -0.04 4.32 4.39 1weeA4 THR 43 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 1weeA4 ARG 44 H 0.08 -0.03 -0.81 -0.55 8.46 7.15 1weeA4 ARG 44 HA 0.03 0.16 0.50 -0.75 4.34 4.27 1weeA4 ARG 44 HB2 0.03 0.06 0.02 -0.04 1.90 1.97 1weeA4 ARG 44 HB3 0.05 -0.08 0.04 -0.04 1.80 1.76 1weeA4 ARG 44 HG2 0.02 0.01 -0.28 -0.04 1.67 1.38 1weeA4 ARG 44 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 1weeA4 ARG 44 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1weeA4 ARG 44 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1weeA4 CYS 45 H 0.12 0.19 0.05 -0.55 8.50 8.32 1weeA4 CYS 45 HA 0.07 0.13 0.49 -0.75 4.58 4.53 1weeA4 CYS 45 HB2 0.12 0.04 0.09 -0.04 2.97 3.18 1weeA4 CYS 45 HB3 0.14 -0.07 0.16 -0.04 2.97 3.16 1weeA4 ILE 46 H 0.08 0.48 -0.17 -0.55 8.25 8.09 1weeA4 ILE 46 HA 0.22 0.01 0.38 -0.75 4.18 4.04 1weeA4 ILE 46 HB -0.06 0.00 -0.05 -0.04 1.89 1.74 1weeA4 ILE 46 HG12 -0.10 0.01 -0.08 -0.04 1.49 1.28 1weeA4 ILE 46 HG13 -0.06 0.14 -0.50 -0.04 1.21 0.75 1weeA4 ILE 46 HG23 -0.20 0.01 -0.29 -0.04 0.93 0.41 1weeA4 ILE 46 HD13 -0.58 -0.02 -0.14 -0.04 0.88 0.11 1weeA4 GLY 47 H 0.04 0.12 -0.47 -0.55 8.43 7.57 1weeA4 GLY 47 HA2 0.05 0.04 0.19 -0.51 4.01 3.78 1weeA4 GLY 47 HA3 0.06 0.19 0.91 -0.51 4.01 4.66 1weeA4 ILE 48 H 0.02 0.21 0.16 -0.55 8.25 8.09 1weeA4 ILE 48 HA 0.01 0.14 0.90 -0.75 4.18 4.48 1weeA4 ILE 48 HB 0.00 -0.09 0.09 -0.04 1.89 1.85 1weeA4 ILE 48 HG12 -0.03 -0.13 -0.45 -0.04 1.49 0.83 1weeA4 ILE 48 HG13 -0.06 -0.16 -0.03 -0.04 1.21 0.92 1weeA4 ILE 48 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1weeA4 ILE 48 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 1weeA4 ASN 49 H 0.02 0.14 -0.01 -0.55 8.53 8.13 1weeA4 ASN 49 HA 0.02 0.08 0.36 -0.75 4.76 4.46 1weeA4 ASN 49 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 1weeA4 ASN 49 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 1weeA4 ASN 49 HD21 0.02 -0.03 0.06 -0.04 7.03 7.03 1weeA4 ASN 49 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 1weeA4 ASN 50 H 0.01 0.13 0.10 -0.55 8.53 8.23 1weeA4 ASN 50 HA 0.01 0.23 0.57 -0.75 4.76 4.82 1weeA4 ASN 50 HB2 0.01 -0.00 0.18 -0.04 2.88 3.02 1weeA4 ASN 50 HB3 0.01 0.03 0.18 -0.04 2.79 2.97 1weeA4 ASN 50 HD21 0.01 -0.00 0.08 -0.04 7.03 7.07 1weeA4 ASN 50 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1weeA4 ALA 51 H 0.01 0.17 -0.78 -0.55 8.40 7.26 1weeA4 ALA 51 HA 0.01 0.21 0.83 -0.75 4.34 4.64 1weeA4 ALA 51 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.28 1weeA4 ASP 52 H 0.01 -0.02 0.03 -0.55 8.40 7.88 1weeA4 ASP 52 HA 0.01 0.14 0.75 -0.75 4.63 4.78 1weeA4 ASP 52 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 1weeA4 ASP 52 HB3 0.01 0.14 0.05 -0.04 2.70 2.86 1weeA4 ALA 53 H 0.01 0.06 0.11 -0.55 8.40 8.03 1weeA4 ALA 53 HA 0.02 0.13 0.50 -0.75 4.34 4.23 1weeA4 ALA 53 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1weeA4 LEU 54 H 0.02 0.08 0.09 -0.55 8.37 8.02 1weeA4 LEU 54 HA 0.02 0.15 0.51 -0.75 4.35 4.28 1weeA4 LEU 54 HB2 0.04 -0.04 0.08 -0.04 1.64 1.67 1weeA4 LEU 54 HB3 0.04 0.07 -0.07 -0.04 1.64 1.64 1weeA4 LEU 54 HG 0.03 -0.03 0.01 -0.04 1.64 1.61 1weeA4 LEU 54 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 1weeA4 LEU 54 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1weeA4 PRO 55 HA 0.02 0.01 0.42 -0.51 4.44 4.38 1weeA4 PRO 55 HB2 0.05 0.17 -0.03 -0.04 2.28 2.43 1weeA4 PRO 55 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 1weeA4 PRO 55 HG2 0.05 -0.04 -0.05 -0.04 2.03 1.95 1weeA4 PRO 55 HG3 0.04 0.05 0.02 -0.04 2.03 2.11 1weeA4 PRO 55 HD2 0.01 0.01 0.15 -0.04 3.68 3.81 1weeA4 PRO 55 HD3 0.02 0.29 0.21 -0.04 3.65 4.13 1weeA4 SER 56 H 0.02 0.14 0.18 -0.55 8.46 8.24 1weeA4 SER 56 HA 0.01 0.06 0.33 -0.75 4.49 4.13 1weeA4 SER 56 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 1weeA4 SER 56 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 1weeA4 LYS 57 H 0.02 0.09 -0.30 -0.55 8.42 7.67 1weeA4 LYS 57 HA 0.00 0.19 0.82 -0.75 4.32 4.58 1weeA4 LYS 57 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 1weeA4 LYS 57 HB3 -0.03 0.06 -0.18 -0.04 1.79 1.60 1weeA4 LYS 57 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.34 1weeA4 LYS 57 HG3 -0.03 -0.02 -0.28 -0.04 1.46 1.10 1weeA4 LYS 57 HD2 -0.05 0.01 -0.10 -0.04 1.69 1.52 1weeA4 LYS 57 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.49 1weeA4 LYS 57 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.89 1weeA4 LYS 57 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 1weeA4 PHE 58 H 0.05 0.08 0.22 -0.55 8.34 8.14 1weeA4 PHE 58 HA -0.07 0.22 0.84 -0.75 4.62 4.85 1weeA4 PHE 58 HB2 -0.04 0.13 -0.09 -0.04 3.15 3.10 1weeA4 PHE 58 HB3 -0.07 0.02 -0.09 -0.04 3.06 2.89 1weeA4 PHE 58 HD2 -0.10 0.04 -0.13 -0.04 7.28 7.04 1weeA4 PHE 58 HE2 -0.28 0.04 -0.10 -0.04 7.38 7.00 1weeA4 PHE 58 HZ -0.21 -0.11 -0.10 -0.04 7.32 6.86 1weeA4 LEU 59 H -0.63 0.30 0.11 -0.55 8.37 7.61 1weeA4 LEU 59 HA -0.60 -0.01 1.01 -0.75 4.35 4.00 1weeA4 LEU 59 HB2 -0.34 0.07 0.09 -0.04 1.64 1.42 1weeA4 LEU 59 HB3 -0.32 0.05 -0.03 -0.04 1.64 1.29 1weeA4 LEU 59 HG -0.23 -0.09 -0.08 -0.04 1.64 1.21 1weeA4 LEU 59 HD13 -0.16 0.01 -0.25 -0.04 0.93 0.49 1weeA4 LEU 59 HD23 -0.14 0.04 -0.09 -0.04 0.89 0.66 1weeA4 CYS 60 H -0.56 0.05 0.17 -0.55 8.50 7.62 1weeA4 CYS 60 HA -0.36 0.16 0.49 -0.75 4.58 4.11 1weeA4 CYS 60 HB2 -0.06 -0.00 0.13 -0.04 2.97 3.00 1weeA4 CYS 60 HB3 -0.35 0.09 0.14 -0.04 2.97 2.81 1weeA4 PHE 61 H 0.22 0.16 0.19 -0.55 8.34 8.36 1weeA4 PHE 61 HA -0.04 0.15 0.36 -0.75 4.62 4.33 1weeA4 PHE 61 HB2 0.04 -0.10 0.18 -0.04 3.15 3.23 1weeA4 PHE 61 HB3 0.01 0.09 -0.02 -0.04 3.06 3.11 1weeA4 PHE 61 HD2 0.06 -0.05 0.08 -0.04 7.28 7.32 1weeA4 PHE 61 HE2 0.06 0.05 0.05 -0.04 7.38 7.50 1weeA4 PHE 61 HZ 0.05 0.06 0.05 -0.04 7.32 7.43 1weeA4 ARG 62 H 0.14 0.03 -0.19 -0.55 8.46 7.88 1weeA4 ARG 62 HA 0.06 0.13 0.34 -0.75 4.34 4.11 1weeA4 ARG 62 HB2 0.03 -0.11 0.06 -0.04 1.90 1.83 1weeA4 ARG 62 HB3 0.02 0.09 -0.01 -0.04 1.80 1.87 1weeA4 ARG 62 HG2 0.10 -0.10 0.06 -0.04 1.67 1.69 1weeA4 ARG 62 HG3 0.07 0.04 0.02 -0.04 1.67 1.77 1weeA4 ARG 62 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 1weeA4 ARG 62 HD3 0.05 0.02 -0.00 -0.04 3.22 3.25 1weeA4 CYS 63 H -0.06 0.00 -0.24 -0.55 8.50 7.65 1weeA4 CYS 63 HA -0.06 0.04 0.37 -0.75 4.58 4.17 1weeA4 CYS 63 HB2 -0.20 0.11 0.15 -0.04 2.97 2.99 1weeA4 CYS 63 HB3 -0.15 0.07 -0.05 -0.04 2.97 2.80 1weeA4 ILE 64 H -0.12 0.42 -0.23 -0.55 8.25 7.77 1weeA4 ILE 64 HA -0.10 -0.04 0.29 -0.75 4.18 3.58 1weeA4 ILE 64 HB -0.05 0.27 0.10 -0.04 1.89 2.18 1weeA4 ILE 64 HG12 -0.18 -0.05 0.01 -0.04 1.49 1.23 1weeA4 ILE 64 HG13 -0.22 0.06 -0.10 -0.04 1.21 0.90 1weeA4 ILE 64 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.79 1weeA4 ILE 64 HD13 -0.30 -0.01 -0.00 -0.04 0.88 0.52 1weeA4 GLU 65 H -0.02 0.31 -0.66 -0.55 8.60 7.69 1weeA4 GLU 65 HA -0.01 0.13 0.76 -0.75 4.29 4.41 1weeA4 GLU 65 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1weeA4 GLU 65 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1weeA4 GLU 65 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1weeA4 GLU 65 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 1weeA4 LEU 66 H -0.02 0.30 0.21 -0.55 8.37 8.31 1weeA4 LEU 66 HA -0.02 -0.01 0.35 -0.75 4.35 3.92 1weeA4 LEU 66 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 1weeA4 LEU 66 HB3 -0.04 -0.08 0.14 -0.04 1.64 1.61 1weeA4 LEU 66 HG -0.03 0.04 -0.14 -0.04 1.64 1.47 1weeA4 LEU 66 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1weeA4 LEU 66 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.72 1weeA4 SER 67 H -0.05 0.57 -0.16 -0.55 8.46 8.28 1weeA4 SER 67 HA -0.04 -0.09 0.33 -0.75 4.49 3.93 1weeA4 SER 67 HB2 -0.06 -0.13 -0.01 -0.04 3.95 3.71 1weeA4 SER 67 HB3 -0.05 0.15 -0.01 -0.04 3.93 3.98 1weeA4 GLY 68 H -0.03 0.13 0.28 -0.55 8.43 8.27 1weeA4 GLY 68 HA2 -0.02 0.05 0.49 -0.51 4.01 4.02 1weeA4 GLY 68 HA3 -0.02 0.11 0.29 -0.51 4.01 3.88 1weeA4 PRO 69 HA -0.02 0.04 0.45 -0.51 4.44 4.40 1weeA4 PRO 69 HB2 -0.01 0.02 0.13 -0.04 2.28 2.37 1weeA4 PRO 69 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1weeA4 PRO 69 HG2 -0.01 0.03 0.16 -0.04 2.03 2.18 1weeA4 PRO 69 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1weeA4 PRO 69 HD2 -0.01 0.16 0.20 -0.04 3.68 3.98 1weeA4 PRO 69 HD3 -0.02 0.11 0.16 -0.04 3.65 3.86 1weeA4 SER 70 H -0.02 0.30 0.32 -0.55 8.46 8.52 1weeA4 SER 70 HA -0.01 0.15 0.95 -0.75 4.49 4.83 1weeA4 SER 70 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 1weeA4 SER 70 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 1weeA4 SER 71 H -0.01 0.27 0.05 -0.55 8.46 8.22 1weeA4 SER 71 HA -0.01 0.04 0.60 -0.75 4.49 4.36 1weeA4 SER 71 HB2 -0.01 0.04 -0.34 -0.04 3.95 3.59 1weeA4 SER 71 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.88 1weeA4 GLY 72 H -0.01 0.11 0.03 -0.55 8.43 8.02 1weeA4 GLY 72 HA2 -0.01 0.05 0.17 -0.51 4.01 3.72 1weeA4 GLY 72 HA3 -0.01 0.28 0.79 -0.51 4.01 4.56