============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 16 1.000 -1.720 -6.533 -4.129 -99.200 -91.000 TYR 27 0.840 9.328 -0.186 -3.320 -99.200 -91.000 TYR 36 0.840 3.593 -0.649 -3.607 -99.200 -91.000 TYR 42 0.840 0.897 3.007 -4.223 -99.200 -91.000 HIS 45 0.900 -2.731 -1.442 -3.977 -99.200 -91.000 PHE 52 1.000 -0.776 8.952 -2.637 -99.200 -91.000 TYR 53 0.840 -3.964 14.308 -5.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4sA3 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 1x4sA3 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 1x4sA3 SER 2 H 0.00 0.16 0.14 -0.55 8.46 8.21 1x4sA3 SER 2 HA 0.00 0.19 0.85 -0.75 4.49 4.78 1x4sA3 SER 2 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1x4sA3 SER 2 HB3 0.01 0.05 -0.12 -0.04 3.93 3.82 1x4sA3 SER 3 H 0.00 0.30 0.20 -0.55 8.46 8.42 1x4sA3 SER 3 HA 0.00 0.11 0.59 -0.75 4.49 4.44 1x4sA3 SER 3 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 1x4sA3 SER 3 HB3 0.00 -0.08 0.05 -0.04 3.93 3.85 1x4sA3 GLY 4 H 0.00 0.06 0.07 -0.55 8.43 8.02 1x4sA3 GLY 4 HA2 0.00 -0.08 0.38 -0.51 4.01 3.80 1x4sA3 GLY 4 HA3 0.00 0.29 0.96 -0.51 4.01 4.75 1x4sA3 SER 5 H 0.00 0.05 0.16 -0.55 8.46 8.12 1x4sA3 SER 5 HA 0.01 0.08 0.34 -0.75 4.49 4.16 1x4sA3 SER 5 HB2 0.01 0.04 0.01 -0.04 3.95 3.96 1x4sA3 SER 5 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 1x4sA3 SER 6 H 0.00 -0.08 -0.17 -0.55 8.46 7.66 1x4sA3 SER 6 HA 0.00 -0.04 0.30 -0.75 4.49 4.01 1x4sA3 SER 6 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 1x4sA3 SER 6 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 1x4sA3 GLY 7 H 0.00 0.02 0.05 -0.55 8.43 7.95 1x4sA3 GLY 7 HA2 0.00 0.15 0.59 -0.51 4.01 4.25 1x4sA3 GLY 7 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 1x4sA3 MET 8 H -0.00 0.09 0.06 -0.55 8.47 8.07 1x4sA3 MET 8 HA -0.01 0.14 0.68 -0.75 4.52 4.58 1x4sA3 MET 8 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 1x4sA3 MET 8 HB3 -0.01 0.02 0.03 -0.04 2.03 2.03 1x4sA3 MET 8 HG2 -0.01 0.05 0.01 -0.04 2.63 2.64 1x4sA3 MET 8 HG3 -0.00 -0.13 -0.01 -0.04 2.56 2.37 1x4sA3 MET 8 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1x4sA3 GLU 9 H -0.02 0.18 0.14 -0.55 8.60 8.36 1x4sA3 GLU 9 HA -0.02 0.10 0.52 -0.75 4.29 4.13 1x4sA3 GLU 9 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.07 1x4sA3 GLU 9 HB3 -0.01 0.12 -0.24 -0.04 1.99 1.81 1x4sA3 GLU 9 HG2 -0.02 -0.09 -0.04 -0.04 2.34 2.16 1x4sA3 GLU 9 HG3 -0.04 0.06 -0.21 -0.04 2.34 2.12 1x4sA3 PRO 10 HA -0.04 -0.03 0.49 -0.51 4.44 4.34 1x4sA3 PRO 10 HB2 -0.04 0.13 -0.00 -0.04 2.28 2.33 1x4sA3 PRO 10 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.01 1x4sA3 PRO 10 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1x4sA3 PRO 10 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1x4sA3 PRO 10 HD2 -0.02 0.13 0.20 -0.04 3.68 3.94 1x4sA3 PRO 10 HD3 -0.02 0.09 0.12 -0.04 3.65 3.79 1x4sA3 ALA 11 H -0.07 0.00 0.19 -0.55 8.40 7.98 1x4sA3 ALA 11 HA -0.10 0.21 0.54 -0.75 4.34 4.24 1x4sA3 ALA 11 HB3 -0.13 0.04 -0.00 -0.04 1.41 1.28 1x4sA3 GLY 12 H -0.11 0.60 0.18 -0.55 8.43 8.55 1x4sA3 GLY 12 HA2 -0.07 0.18 0.80 -0.51 4.01 4.41 1x4sA3 GLY 12 HA3 -0.08 0.05 0.23 -0.51 4.01 3.69 1x4sA3 PRO 13 HA -0.07 -0.02 0.45 -0.51 4.44 4.30 1x4sA3 PRO 13 HB2 -0.06 0.06 -0.07 -0.04 2.28 2.17 1x4sA3 PRO 13 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.93 1x4sA3 PRO 13 HG2 -0.07 0.04 0.10 -0.04 2.03 2.06 1x4sA3 PRO 13 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 1x4sA3 PRO 13 HD2 -0.07 0.14 0.18 -0.04 3.68 3.89 1x4sA3 PRO 13 HD3 -0.06 0.15 0.13 -0.04 3.65 3.84 1x4sA3 CYS 14 H -0.06 0.34 0.48 -0.55 8.50 8.71 1x4sA3 CYS 14 HA -0.13 0.17 0.29 -0.75 4.58 4.16 1x4sA3 CYS 14 HB2 0.04 -0.11 0.16 -0.04 2.97 3.03 1x4sA3 CYS 14 HB3 0.01 0.02 0.35 -0.04 2.97 3.31 1x4sA3 GLY 15 H -0.48 0.23 0.23 -0.55 8.43 7.86 1x4sA3 GLY 15 HA2 -0.17 0.14 0.66 -0.51 4.01 4.13 1x4sA3 GLY 15 HA3 -0.34 0.04 0.46 -0.51 4.01 3.65 1x4sA3 PHE 16 H -0.08 -0.05 -0.63 -0.55 8.34 7.02 1x4sA3 PHE 16 HA 0.04 0.26 0.91 -0.75 4.62 5.08 1x4sA3 PHE 16 HB2 0.09 -0.15 0.03 -0.04 3.15 3.08 1x4sA3 PHE 16 HB3 0.08 0.02 0.03 -0.04 3.06 3.14 1x4sA3 PHE 16 HD2 0.10 -0.04 0.01 -0.04 7.28 7.31 1x4sA3 PHE 16 HE2 0.03 -0.01 -0.28 -0.04 7.38 7.09 1x4sA3 PHE 16 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 1x4sA3 CYS 17 H 0.12 -0.11 0.04 -0.55 8.50 8.00 1x4sA3 CYS 17 HA 0.10 0.04 0.37 -0.75 4.58 4.34 1x4sA3 CYS 17 HB2 0.05 -0.07 0.12 -0.04 2.97 3.03 1x4sA3 CYS 17 HB3 0.05 0.21 -0.10 -0.04 2.97 3.09 1x4sA3 PRO 18 HA 0.04 0.07 0.44 -0.51 4.44 4.47 1x4sA3 PRO 18 HB2 0.02 0.09 0.00 -0.04 2.28 2.35 1x4sA3 PRO 18 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1x4sA3 PRO 18 HG2 0.03 0.00 0.11 -0.04 2.03 2.13 1x4sA3 PRO 18 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1x4sA3 PRO 18 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1x4sA3 PRO 18 HD3 0.05 0.14 0.19 -0.04 3.65 3.99 1x4sA3 ALA 19 H 0.02 0.12 0.13 -0.55 8.40 8.13 1x4sA3 ALA 19 HA 0.01 0.02 0.30 -0.75 4.34 3.91 1x4sA3 ALA 19 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1x4sA3 GLY 20 H 0.00 0.12 0.09 -0.55 8.43 8.09 1x4sA3 GLY 20 HA2 0.00 0.00 0.43 -0.51 4.01 3.93 1x4sA3 GLY 20 HA3 0.01 0.18 0.69 -0.51 4.01 4.37 1x4sA3 GLU 21 H 0.02 0.79 -0.54 -0.55 8.60 8.32 1x4sA3 GLU 21 HA 0.01 0.11 0.55 -0.75 4.29 4.22 1x4sA3 GLU 21 HB2 0.03 0.21 0.11 -0.04 2.09 2.40 1x4sA3 GLU 21 HB3 0.03 -0.11 0.20 -0.04 1.99 2.06 1x4sA3 GLU 21 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 1x4sA3 GLU 21 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 1x4sA3 VAL 22 H 0.00 0.22 -0.89 -0.55 8.24 7.02 1x4sA3 VAL 22 HA 0.00 0.07 0.48 -0.75 4.13 3.93 1x4sA3 VAL 22 HB -0.01 0.00 0.03 -0.04 2.12 2.10 1x4sA3 VAL 22 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.72 1x4sA3 VAL 22 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 1x4sA3 GLN 23 H 0.01 0.14 0.25 -0.55 8.47 8.32 1x4sA3 GLN 23 HA -0.01 0.28 0.91 -0.75 4.36 4.79 1x4sA3 GLN 23 HB2 0.03 -0.14 0.08 -0.04 2.15 2.08 1x4sA3 GLN 23 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 1x4sA3 GLN 23 HG2 0.01 0.08 -0.11 -0.04 2.40 2.34 1x4sA3 GLN 23 HG3 0.03 0.12 -0.28 -0.04 2.39 2.22 1x4sA3 GLN 23 HE21 0.05 0.07 -0.01 -0.04 6.97 7.04 1x4sA3 GLN 23 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 1x4sA3 PRO 24 HA -0.06 0.05 0.32 -0.51 4.44 4.24 1x4sA3 PRO 24 HB2 -0.08 0.04 0.02 -0.04 2.28 2.21 1x4sA3 PRO 24 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 1x4sA3 PRO 24 HG2 -0.05 0.01 0.18 -0.04 2.03 2.12 1x4sA3 PRO 24 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1x4sA3 PRO 24 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1x4sA3 PRO 24 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 1x4sA3 ALA 25 H -0.08 0.20 0.51 -0.55 8.40 8.48 1x4sA3 ALA 25 HA -0.10 -0.03 0.20 -0.75 4.34 3.66 1x4sA3 ALA 25 HB3 -0.10 -0.09 -0.13 -0.04 1.41 1.05 1x4sA3 ARG 26 H -0.32 0.33 0.39 -0.55 8.46 8.32 1x4sA3 ARG 26 HA -0.26 0.00 0.42 -0.75 4.34 3.76 1x4sA3 ARG 26 HB2 -0.94 -0.01 0.20 -0.04 1.90 1.10 1x4sA3 ARG 26 HB3 -0.51 -0.01 0.06 -0.04 1.80 1.29 1x4sA3 ARG 26 HG2 -0.20 -0.04 0.04 -0.04 1.67 1.43 1x4sA3 ARG 26 HG3 -0.24 0.15 0.15 -0.04 1.67 1.69 1x4sA3 ARG 26 HD2 -0.19 -0.01 0.07 -0.04 3.22 3.06 1x4sA3 ARG 26 HD3 -0.21 -0.01 0.05 -0.04 3.22 3.01 1x4sA3 TYR 27 H -0.61 0.08 -0.08 -0.55 8.29 7.13 1x4sA3 TYR 27 HA -0.22 0.23 0.73 -0.75 4.56 4.55 1x4sA3 TYR 27 HB2 -1.10 -0.01 -0.05 -0.04 3.06 1.86 1x4sA3 TYR 27 HB3 -0.24 -0.00 0.09 -0.04 2.98 2.79 1x4sA3 TYR 27 HD2 -0.03 0.09 -0.07 -0.04 7.15 7.10 1x4sA3 TYR 27 HE2 0.02 0.03 0.05 -0.04 6.85 6.91 1x4sA3 THR 28 H -0.15 0.23 0.09 -0.55 8.28 7.91 1x4sA3 THR 28 HA -0.23 0.18 0.40 -0.75 4.39 3.99 1x4sA3 THR 28 HB -0.03 0.00 -0.30 -0.04 4.32 3.96 1x4sA3 THR 28 HG23 -0.01 -0.04 -0.57 -0.04 1.22 0.56 1x4sA3 CYS 29 H 0.17 0.59 0.11 -0.55 8.50 8.82 1x4sA3 CYS 29 HA 0.33 0.17 0.46 -0.75 4.58 4.79 1x4sA3 CYS 29 HB2 0.06 0.25 0.18 -0.04 2.97 3.41 1x4sA3 CYS 29 HB3 0.12 -0.27 0.08 -0.04 2.97 2.86 1x4sA3 PRO 30 HA 0.06 0.15 0.36 -0.51 4.44 4.49 1x4sA3 PRO 30 HB2 0.07 0.05 0.11 -0.04 2.28 2.47 1x4sA3 PRO 30 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 1x4sA3 PRO 30 HG2 0.08 -0.00 -0.02 -0.04 2.03 2.05 1x4sA3 PRO 30 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1x4sA3 PRO 30 HD2 0.15 -0.01 0.22 -0.04 3.68 4.00 1x4sA3 PRO 30 HD3 0.05 0.34 0.30 -0.04 3.65 4.30 1x4sA3 ARG 31 H 0.10 -0.20 -0.92 -0.55 8.46 6.89 1x4sA3 ARG 31 HA 0.06 0.29 0.92 -0.75 4.34 4.87 1x4sA3 ARG 31 HB2 0.08 -0.12 -0.00 -0.04 1.90 1.81 1x4sA3 ARG 31 HB3 0.06 0.05 -0.05 -0.04 1.80 1.82 1x4sA3 ARG 31 HG2 0.08 0.13 -0.03 -0.04 1.67 1.81 1x4sA3 ARG 31 HG3 0.09 -0.04 -0.16 -0.04 1.67 1.52 1x4sA3 ARG 31 HD2 0.09 -0.02 0.02 -0.04 3.22 3.27 1x4sA3 ARG 31 HD3 0.06 0.01 0.01 -0.04 3.22 3.27 1x4sA3 CYS 32 H 0.10 -0.11 -0.03 -0.55 8.50 7.91 1x4sA3 CYS 32 HA 0.06 0.29 0.82 -0.75 4.58 5.00 1x4sA3 CYS 32 HB2 0.09 0.08 0.10 -0.04 2.97 3.20 1x4sA3 CYS 32 HB3 0.09 -0.04 -0.10 -0.04 2.97 2.89 1x4sA3 ASN 33 H 0.06 0.19 -0.13 -0.55 8.53 8.10 1x4sA3 ASN 33 HA 0.04 0.11 0.21 -0.75 4.76 4.37 1x4sA3 ASN 33 HB2 0.03 0.01 -0.29 -0.04 2.88 2.59 1x4sA3 ASN 33 HB3 0.02 0.01 0.14 -0.04 2.79 2.91 1x4sA3 ASN 33 HD21 0.01 0.00 -0.05 -0.04 7.03 6.94 1x4sA3 ASN 33 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1x4sA3 ALA 34 H 0.07 -0.09 -0.18 -0.55 8.40 7.66 1x4sA3 ALA 34 HA 0.12 0.34 0.91 -0.75 4.34 4.95 1x4sA3 ALA 34 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1x4sA3 PRO 35 HA -0.13 0.30 0.57 -0.51 4.44 4.66 1x4sA3 PRO 35 HB2 -0.13 -0.04 -0.13 -0.04 2.28 1.94 1x4sA3 PRO 35 HB3 -0.11 0.12 0.05 -0.04 2.02 2.04 1x4sA3 PRO 35 HG2 -0.28 -0.14 0.11 -0.04 2.03 1.67 1x4sA3 PRO 35 HG3 -0.12 0.10 0.03 -0.04 2.03 1.99 1x4sA3 PRO 35 HD2 -0.03 0.09 0.26 -0.04 3.68 3.96 1x4sA3 PRO 35 HD3 -0.03 0.34 0.16 -0.04 3.65 4.08 1x4sA3 TYR 36 H -0.42 0.42 0.04 -0.55 8.29 7.78 1x4sA3 TYR 36 HA 0.26 0.08 0.89 -0.75 4.56 5.04 1x4sA3 TYR 36 HB2 0.25 -0.10 -0.11 -0.04 3.06 3.06 1x4sA3 TYR 36 HB3 0.28 0.12 -0.34 -0.04 2.98 3.00 1x4sA3 TYR 36 HD2 0.17 0.08 -0.31 -0.04 7.15 7.05 1x4sA3 TYR 36 HE2 -0.09 -0.01 -0.30 -0.04 6.85 6.42 1x4sA3 CYS 37 H 0.22 0.13 0.14 -0.55 8.50 8.45 1x4sA3 CYS 37 HA 0.04 0.10 0.30 -0.75 4.58 4.27 1x4sA3 CYS 37 HB2 0.08 0.07 -0.03 -0.04 2.97 3.05 1x4sA3 CYS 37 HB3 0.07 0.03 0.07 -0.04 2.97 3.09 1x4sA3 SER 38 H 0.29 0.04 -0.04 -0.55 8.46 8.20 1x4sA3 SER 38 HA 0.36 0.30 0.71 -0.75 4.49 5.11 1x4sA3 SER 38 HB2 0.14 -0.04 -0.01 -0.04 3.95 4.00 1x4sA3 SER 38 HB3 0.13 -0.09 0.15 -0.04 3.93 4.07 1x4sA3 LEU 39 H 0.11 0.27 0.14 -0.55 8.37 8.33 1x4sA3 LEU 39 HA -0.04 0.11 0.37 -0.75 4.35 4.03 1x4sA3 LEU 39 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 1x4sA3 LEU 39 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 1x4sA3 LEU 39 HG -0.07 0.02 0.04 -0.04 1.64 1.60 1x4sA3 LEU 39 HD13 -0.03 0.01 0.07 -0.04 0.93 0.95 1x4sA3 LEU 39 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 1x4sA3 ARG 40 H 0.06 0.11 -0.19 -0.55 8.46 7.89 1x4sA3 ARG 40 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1x4sA3 ARG 40 HB2 0.03 0.09 0.01 -0.04 1.90 1.99 1x4sA3 ARG 40 HB3 0.04 0.04 0.08 -0.04 1.80 1.92 1x4sA3 ARG 40 HG2 0.09 -0.12 -0.06 -0.04 1.67 1.54 1x4sA3 ARG 40 HG3 0.09 0.00 -0.13 -0.04 1.67 1.60 1x4sA3 ARG 40 HD2 0.05 0.04 -0.01 -0.04 3.22 3.26 1x4sA3 ARG 40 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1x4sA3 CYS 41 H 0.12 0.22 -0.51 -0.55 8.50 7.78 1x4sA3 CYS 41 HA 0.06 0.14 0.68 -0.75 4.58 4.71 1x4sA3 CYS 41 HB2 0.28 -0.06 0.14 -0.04 2.97 3.29 1x4sA3 CYS 41 HB3 0.38 0.05 0.01 -0.04 2.97 3.36 1x4sA3 TYR 42 H 0.00 0.35 0.03 -0.55 8.29 8.12 1x4sA3 TYR 42 HA -0.25 0.03 0.31 -0.75 4.56 3.89 1x4sA3 TYR 42 HB2 -2.47 -0.03 -0.02 -0.04 3.06 0.50 1x4sA3 TYR 42 HB3 -0.54 0.03 0.15 -0.04 2.98 2.57 1x4sA3 TYR 42 HD2 -0.34 -0.00 -0.03 -0.04 7.15 6.74 1x4sA3 TYR 42 HE2 -0.16 -0.05 -0.02 -0.04 6.85 6.59 1x4sA3 ARG 43 H -0.12 0.26 -0.59 -0.55 8.46 7.47 1x4sA3 ARG 43 HA -0.47 0.15 0.78 -0.75 4.34 4.04 1x4sA3 ARG 43 HB2 -0.11 0.03 0.01 -0.04 1.90 1.79 1x4sA3 ARG 43 HB3 -0.16 0.01 -0.05 -0.04 1.80 1.57 1x4sA3 ARG 43 HG2 -0.21 0.03 -0.02 -0.04 1.67 1.43 1x4sA3 ARG 43 HG3 -0.12 -0.06 -0.12 -0.04 1.67 1.33 1x4sA3 ARG 43 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.01 1x4sA3 ARG 43 HD3 -0.07 0.03 -0.04 -0.04 3.22 3.10 1x4sA3 THR 44 H -0.13 0.10 -0.09 -0.55 8.28 7.62 1x4sA3 THR 44 HA -0.16 0.06 0.45 -0.75 4.39 3.99 1x4sA3 THR 44 HB -0.06 -0.11 0.26 -0.04 4.32 4.37 1x4sA3 THR 44 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 1x4sA3 HIS 45 H -0.21 0.51 0.11 -0.55 8.41 8.28 1x4sA3 HIS 45 HA -0.67 -0.00 0.32 -0.75 4.63 3.52 1x4sA3 HIS 45 HB2 -2.22 -0.02 -0.01 -0.04 3.26 0.97 1x4sA3 HIS 45 HB3 -0.95 0.06 0.04 -0.04 3.20 2.31 1x4sA3 HIS 45 HD2 -0.17 0.00 -0.32 -0.04 6.97 6.45 1x4sA3 HIS 45 HE1 -0.42 0.01 0.11 -0.04 7.75 7.42 1x4sA3 GLY 46 H -1.35 0.21 -0.61 -0.55 8.43 6.14 1x4sA3 GLY 46 HA2 -0.33 0.16 0.51 -0.51 4.01 3.84 1x4sA3 GLY 46 HA3 -0.49 -0.07 0.25 -0.51 4.01 3.18 1x4sA3 THR 47 H -0.21 0.17 0.06 -0.55 8.28 7.76 1x4sA3 THR 47 HA -0.24 0.28 0.76 -0.75 4.39 4.44 1x4sA3 THR 47 HB -0.09 0.00 0.14 -0.04 4.32 4.33 1x4sA3 THR 47 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 1x4sA3 CYS 48 H -0.29 0.25 -0.55 -0.55 8.50 7.35 1x4sA3 CYS 48 HA -0.04 0.12 0.47 -0.75 4.58 4.38 1x4sA3 CYS 48 HB2 -0.08 0.03 -0.01 -0.04 2.97 2.87 1x4sA3 CYS 48 HB3 0.00 -0.01 0.03 -0.04 2.97 2.95 1x4sA3 ALA 49 H -0.33 0.22 -0.17 -0.55 8.40 7.58 1x4sA3 ALA 49 HA -0.25 0.01 0.45 -0.75 4.34 3.80 1x4sA3 ALA 49 HB3 -0.39 0.04 0.12 -0.04 1.41 1.13 1x4sA3 GLU 50 H 0.19 0.47 -0.08 -0.55 8.60 8.64 1x4sA3 GLU 50 HA 0.20 0.22 0.89 -0.75 4.29 4.85 1x4sA3 GLU 50 HB2 0.08 -0.02 0.00 -0.04 2.09 2.12 1x4sA3 GLU 50 HB3 0.04 0.07 -0.13 -0.04 1.99 1.92 1x4sA3 GLU 50 HG2 0.04 0.10 0.07 -0.04 2.34 2.51 1x4sA3 GLU 50 HG3 0.06 -0.05 0.01 -0.04 2.34 2.32 1x4sA3 ASN 51 H 0.18 0.04 0.25 -0.55 8.53 8.45 1x4sA3 ASN 51 HA -0.19 0.27 0.92 -0.75 4.76 5.01 1x4sA3 ASN 51 HB2 0.03 -0.03 0.12 -0.04 2.88 2.96 1x4sA3 ASN 51 HB3 -0.07 0.05 0.02 -0.04 2.79 2.75 1x4sA3 ASN 51 HD21 -0.08 0.05 0.02 -0.04 7.03 6.98 1x4sA3 ASN 51 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.62 1x4sA3 PHE 52 H 0.31 0.01 0.20 -0.55 8.34 8.30 1x4sA3 PHE 52 HA -0.01 0.05 0.31 -0.75 4.62 4.22 1x4sA3 PHE 52 HB2 0.07 0.03 0.03 -0.04 3.15 3.24 1x4sA3 PHE 52 HB3 0.06 0.02 0.13 -0.04 3.06 3.23 1x4sA3 PHE 52 HD2 0.11 -0.05 -0.14 -0.04 7.28 7.16 1x4sA3 PHE 52 HE2 0.12 0.08 -0.12 -0.04 7.38 7.42 1x4sA3 PHE 52 HZ 0.15 0.01 -0.06 -0.04 7.32 7.38 1x4sA3 TYR 53 H -0.55 -0.10 -0.69 -0.55 8.29 6.40 1x4sA3 TYR 53 HA -0.91 -0.04 0.34 -0.75 4.56 3.20 1x4sA3 TYR 53 HB2 -0.39 -0.00 0.01 -0.04 3.06 2.63 1x4sA3 TYR 53 HB3 -0.63 -0.07 -0.11 -0.04 2.98 2.13 1x4sA3 TYR 53 HD2 -0.09 0.04 -0.41 -0.04 7.15 6.66 1x4sA3 TYR 53 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.75 1x4sA3 SER 54 H -0.08 0.07 0.21 -0.55 8.46 8.11 1x4sA3 SER 54 HA -0.19 0.22 0.91 -0.75 4.49 4.67 1x4sA3 SER 54 HB2 -0.05 -0.04 0.06 -0.04 3.95 3.88 1x4sA3 SER 54 HB3 -0.06 -0.04 0.13 -0.04 3.93 3.92 1x4sA3 GLY 55 H -0.02 0.13 0.06 -0.55 8.43 8.06 1x4sA3 GLY 55 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1x4sA3 GLY 55 HA3 0.07 0.17 0.63 -0.51 4.01 4.36 1x4sA3 PRO 56 HA 0.02 0.10 0.38 -0.51 4.44 4.42 1x4sA3 PRO 56 HB2 0.03 0.02 0.08 -0.04 2.28 2.36 1x4sA3 PRO 56 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1x4sA3 PRO 56 HG2 0.07 0.06 -0.07 -0.04 2.03 2.05 1x4sA3 PRO 56 HG3 0.13 0.06 0.00 -0.04 2.03 2.17 1x4sA3 PRO 56 HD2 0.17 0.13 -0.12 -0.04 3.68 3.81 1x4sA3 PRO 56 HD3 0.11 0.14 0.05 -0.04 3.65 3.92 1x4sA3 SER 57 H -0.01 -0.07 -0.85 -0.55 8.46 6.99 1x4sA3 SER 57 HA -0.02 0.10 0.82 -0.75 4.49 4.64 1x4sA3 SER 57 HB2 -0.08 0.03 0.00 -0.04 3.95 3.86 1x4sA3 SER 57 HB3 -0.06 0.02 0.07 -0.04 3.93 3.92 1x4sA3 SER 58 H -0.01 0.15 0.12 -0.55 8.46 8.18 1x4sA3 SER 58 HA -0.01 0.19 0.63 -0.75 4.49 4.55 1x4sA3 SER 58 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 1x4sA3 SER 58 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 1x4sA3 GLY 59 H -0.01 0.05 0.01 -0.55 8.43 7.94 1x4sA3 GLY 59 HA2 -0.01 0.20 0.44 -0.51 4.01 4.13 1x4sA3 GLY 59 HA3 -0.01 0.03 0.17 -0.51 4.01 3.69