============================================================================= 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 -1.043 -6.623 -4.064 -99.200 -91.000 TYR 27 0.840 9.283 -0.484 -2.992 -99.200 -91.000 TYR 36 0.840 3.879 -0.811 -3.613 -99.200 -91.000 TYR 42 0.840 0.942 2.928 -4.364 -99.200 -91.000 HIS 45 0.900 -2.872 -1.546 -4.119 -99.200 -91.000 PHE 52 1.000 0.205 8.781 0.032 -99.200 -91.000 TYR 53 0.840 -3.399 12.266 -5.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4sA6 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 1x4sA6 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.66 1x4sA6 SER 2 H -0.00 0.17 0.02 -0.55 8.46 8.10 1x4sA6 SER 2 HA -0.01 0.14 0.92 -0.75 4.49 4.79 1x4sA6 SER 2 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1x4sA6 SER 2 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1x4sA6 SER 3 H -0.01 0.17 0.09 -0.55 8.46 8.17 1x4sA6 SER 3 HA -0.00 0.20 0.90 -0.75 4.49 4.84 1x4sA6 SER 3 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1x4sA6 SER 3 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.84 1x4sA6 GLY 4 H -0.00 0.07 0.06 -0.55 8.43 8.02 1x4sA6 GLY 4 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.82 1x4sA6 GLY 4 HA3 -0.01 0.20 0.69 -0.51 4.01 4.38 1x4sA6 SER 5 H -0.00 0.15 0.06 -0.55 8.46 8.11 1x4sA6 SER 5 HA -0.01 0.20 0.86 -0.75 4.49 4.80 1x4sA6 SER 5 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 1x4sA6 SER 5 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 1x4sA6 SER 6 H -0.01 0.28 0.01 -0.55 8.46 8.20 1x4sA6 SER 6 HA -0.01 0.04 0.33 -0.75 4.49 4.10 1x4sA6 SER 6 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 1x4sA6 SER 6 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 1x4sA6 GLY 7 H -0.01 0.14 -0.29 -0.55 8.43 7.73 1x4sA6 GLY 7 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1x4sA6 GLY 7 HA3 -0.01 0.12 0.70 -0.51 4.01 4.31 1x4sA6 MET 8 H -0.02 0.07 -0.05 -0.55 8.47 7.93 1x4sA6 MET 8 HA -0.02 0.04 0.38 -0.75 4.52 4.16 1x4sA6 MET 8 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.09 1x4sA6 MET 8 HB3 -0.04 0.10 0.09 -0.04 2.03 2.14 1x4sA6 MET 8 HG2 -0.03 0.03 0.04 -0.04 2.63 2.62 1x4sA6 MET 8 HG3 -0.02 -0.00 0.05 -0.04 2.56 2.54 1x4sA6 MET 8 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1x4sA6 GLU 9 H -0.03 0.05 0.16 -0.55 8.60 8.23 1x4sA6 GLU 9 HA -0.02 0.17 0.58 -0.75 4.29 4.26 1x4sA6 GLU 9 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1x4sA6 GLU 9 HB3 -0.02 0.09 -0.05 -0.04 1.99 1.97 1x4sA6 GLU 9 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1x4sA6 GLU 9 HG3 -0.01 0.04 0.03 -0.04 2.34 2.37 1x4sA6 PRO 10 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1x4sA6 PRO 10 HB2 -0.02 0.05 0.15 -0.04 2.28 2.41 1x4sA6 PRO 10 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1x4sA6 PRO 10 HG2 -0.02 0.03 0.11 -0.04 2.03 2.12 1x4sA6 PRO 10 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1x4sA6 PRO 10 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 1x4sA6 PRO 10 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1x4sA6 ALA 11 H -0.05 0.26 0.25 -0.55 8.40 8.31 1x4sA6 ALA 11 HA -0.07 0.19 0.69 -0.75 4.34 4.38 1x4sA6 ALA 11 HB3 -0.11 0.06 -0.03 -0.04 1.41 1.29 1x4sA6 GLY 12 H -0.10 0.49 0.13 -0.55 8.43 8.39 1x4sA6 GLY 12 HA2 -0.07 0.15 0.65 -0.51 4.01 4.23 1x4sA6 GLY 12 HA3 -0.08 0.05 0.23 -0.51 4.01 3.70 1x4sA6 PRO 13 HA -0.09 -0.00 0.38 -0.51 4.44 4.22 1x4sA6 PRO 13 HB2 -0.08 0.05 -0.12 -0.04 2.28 2.08 1x4sA6 PRO 13 HB3 -0.06 0.04 -0.01 -0.04 2.02 1.95 1x4sA6 PRO 13 HG2 -0.09 0.02 0.09 -0.04 2.03 2.02 1x4sA6 PRO 13 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1x4sA6 PRO 13 HD2 -0.07 0.13 0.19 -0.04 3.68 3.88 1x4sA6 PRO 13 HD3 -0.06 0.15 0.13 -0.04 3.65 3.83 1x4sA6 CYS 14 H -0.10 0.56 0.37 -0.55 8.50 8.78 1x4sA6 CYS 14 HA -0.30 0.37 0.45 -0.75 4.58 4.35 1x4sA6 CYS 14 HB2 0.01 -0.09 0.08 -0.04 2.97 2.93 1x4sA6 CYS 14 HB3 -0.03 0.15 0.29 -0.04 2.97 3.34 1x4sA6 GLY 15 H -0.76 0.29 0.29 -0.55 8.43 7.71 1x4sA6 GLY 15 HA2 -0.23 0.12 0.53 -0.51 4.01 3.92 1x4sA6 GLY 15 HA3 -0.38 0.05 0.44 -0.51 4.01 3.61 1x4sA6 PHE 16 H -0.28 0.07 -0.85 -0.55 8.34 6.73 1x4sA6 PHE 16 HA 0.04 0.26 0.84 -0.75 4.62 5.01 1x4sA6 PHE 16 HB2 0.08 -0.13 -0.06 -0.04 3.15 3.00 1x4sA6 PHE 16 HB3 0.08 0.04 0.08 -0.04 3.06 3.21 1x4sA6 PHE 16 HD2 0.10 -0.01 -0.12 -0.04 7.28 7.21 1x4sA6 PHE 16 HE2 0.06 -0.01 -0.62 -0.04 7.38 6.77 1x4sA6 PHE 16 HZ -0.05 -0.08 -0.24 -0.04 7.32 6.91 1x4sA6 CYS 17 H 0.02 0.17 0.07 -0.55 8.50 8.21 1x4sA6 CYS 17 HA 0.08 0.18 0.79 -0.75 4.58 4.87 1x4sA6 CYS 17 HB2 0.03 -0.00 0.12 -0.04 2.97 3.07 1x4sA6 CYS 17 HB3 0.03 0.11 -0.17 -0.04 2.97 2.90 1x4sA6 PRO 18 HA 0.02 0.06 0.44 -0.51 4.44 4.45 1x4sA6 PRO 18 HB2 0.02 0.10 0.03 -0.04 2.28 2.38 1x4sA6 PRO 18 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1x4sA6 PRO 18 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 1x4sA6 PRO 18 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 1x4sA6 PRO 18 HD2 0.04 0.03 0.17 -0.04 3.68 3.88 1x4sA6 PRO 18 HD3 0.05 0.18 0.19 -0.04 3.65 4.03 1x4sA6 ALA 19 H 0.01 0.11 0.16 -0.55 8.40 8.14 1x4sA6 ALA 19 HA -0.01 0.07 0.34 -0.75 4.34 3.98 1x4sA6 ALA 19 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1x4sA6 GLY 20 H -0.01 0.16 0.12 -0.55 8.43 8.15 1x4sA6 GLY 20 HA2 -0.01 0.03 0.40 -0.51 4.01 3.93 1x4sA6 GLY 20 HA3 -0.00 0.11 0.49 -0.51 4.01 4.09 1x4sA6 GLU 21 H 0.00 0.80 -0.32 -0.55 8.60 8.53 1x4sA6 GLU 21 HA 0.01 0.06 0.46 -0.75 4.29 4.07 1x4sA6 GLU 21 HB2 0.02 0.14 0.06 -0.04 2.09 2.27 1x4sA6 GLU 21 HB3 0.02 -0.11 0.08 -0.04 1.99 1.94 1x4sA6 GLU 21 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1x4sA6 GLU 21 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1x4sA6 VAL 22 H -0.00 0.16 -0.50 -0.55 8.24 7.35 1x4sA6 VAL 22 HA -0.01 -0.10 0.27 -0.75 4.13 3.54 1x4sA6 VAL 22 HB -0.02 0.07 -0.17 -0.04 2.12 1.95 1x4sA6 VAL 22 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.77 1x4sA6 VAL 22 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.63 1x4sA6 GLN 23 H 0.01 -0.02 0.32 -0.55 8.47 8.24 1x4sA6 GLN 23 HA -0.02 0.19 0.57 -0.75 4.36 4.35 1x4sA6 GLN 23 HB2 0.02 -0.21 0.13 -0.04 2.15 2.06 1x4sA6 GLN 23 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1x4sA6 GLN 23 HG2 0.00 0.07 0.05 -0.04 2.40 2.49 1x4sA6 GLN 23 HG3 0.02 0.09 0.15 -0.04 2.39 2.61 1x4sA6 GLN 23 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 1x4sA6 GLN 23 HE22 0.03 -0.04 0.01 -0.04 7.69 7.66 1x4sA6 PRO 24 HA -0.08 0.03 0.32 -0.51 4.44 4.20 1x4sA6 PRO 24 HB2 -0.09 0.05 -0.03 -0.04 2.28 2.16 1x4sA6 PRO 24 HB3 -0.06 0.05 0.00 -0.04 2.02 1.97 1x4sA6 PRO 24 HG2 -0.07 -0.00 0.16 -0.04 2.03 2.07 1x4sA6 PRO 24 HG3 -0.05 0.05 0.08 -0.04 2.03 2.08 1x4sA6 PRO 24 HD2 -0.03 0.06 0.21 -0.04 3.68 3.87 1x4sA6 PRO 24 HD3 -0.04 0.21 0.19 -0.04 3.65 3.97 1x4sA6 ALA 25 H -0.11 0.14 0.43 -0.55 8.40 8.32 1x4sA6 ALA 25 HA -0.15 -0.00 0.10 -0.75 4.34 3.53 1x4sA6 ALA 25 HB3 -0.11 -0.01 -0.41 -0.04 1.41 0.84 1x4sA6 ARG 26 H -0.41 0.21 0.43 -0.55 8.46 8.14 1x4sA6 ARG 26 HA -0.29 0.04 0.43 -0.75 4.34 3.77 1x4sA6 ARG 26 HB2 -0.88 0.00 0.21 -0.04 1.90 1.19 1x4sA6 ARG 26 HB3 -0.71 -0.05 0.06 -0.04 1.80 1.05 1x4sA6 ARG 26 HG2 -0.22 0.10 0.06 -0.04 1.67 1.57 1x4sA6 ARG 26 HG3 -0.23 -0.04 0.10 -0.04 1.67 1.45 1x4sA6 ARG 26 HD2 -0.17 -0.03 0.06 -0.04 3.22 3.04 1x4sA6 ARG 26 HD3 -0.15 0.02 0.06 -0.04 3.22 3.11 1x4sA6 TYR 27 H -0.63 0.15 -0.24 -0.55 8.29 7.02 1x4sA6 TYR 27 HA -0.19 0.26 0.83 -0.75 4.56 4.70 1x4sA6 TYR 27 HB2 -1.17 -0.06 -0.11 -0.04 3.06 1.68 1x4sA6 TYR 27 HB3 -0.21 0.00 0.05 -0.04 2.98 2.78 1x4sA6 TYR 27 HD2 -0.16 0.04 -0.19 -0.04 7.15 6.80 1x4sA6 TYR 27 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 1x4sA6 THR 28 H -0.01 0.22 0.03 -0.55 8.28 7.96 1x4sA6 THR 28 HA 0.00 0.19 0.38 -0.75 4.39 4.21 1x4sA6 THR 28 HB 0.03 0.01 -0.23 -0.04 4.32 4.08 1x4sA6 THR 28 HG23 0.04 -0.03 -0.58 -0.04 1.22 0.61 1x4sA6 CYS 29 H 0.26 0.73 0.16 -0.55 8.50 9.11 1x4sA6 CYS 29 HA 0.36 0.14 0.41 -0.75 4.58 4.74 1x4sA6 CYS 29 HB2 -0.06 0.23 0.22 -0.04 2.97 3.31 1x4sA6 CYS 29 HB3 0.03 -0.27 0.17 -0.04 2.97 2.87 1x4sA6 PRO 30 HA 0.05 0.15 0.40 -0.51 4.44 4.53 1x4sA6 PRO 30 HB2 0.08 0.06 0.13 -0.04 2.28 2.51 1x4sA6 PRO 30 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 1x4sA6 PRO 30 HG2 -0.38 0.03 -0.02 -0.04 2.03 1.61 1x4sA6 PRO 30 HG3 -0.21 0.04 0.06 -0.04 2.03 1.88 1x4sA6 PRO 30 HD2 0.10 -0.01 0.20 -0.04 3.68 3.93 1x4sA6 PRO 30 HD3 0.05 0.23 0.19 -0.04 3.65 4.07 1x4sA6 ARG 31 H 0.05 -0.23 -0.98 -0.55 8.46 6.74 1x4sA6 ARG 31 HA 0.07 0.31 0.91 -0.75 4.34 4.87 1x4sA6 ARG 31 HB2 0.02 -0.17 -0.04 -0.04 1.90 1.66 1x4sA6 ARG 31 HB3 0.04 0.07 -0.10 -0.04 1.80 1.77 1x4sA6 ARG 31 HG2 0.17 0.03 -0.29 -0.04 1.67 1.54 1x4sA6 ARG 31 HG3 0.11 -0.05 -0.21 -0.04 1.67 1.48 1x4sA6 ARG 31 HD2 0.07 0.03 -0.05 -0.04 3.22 3.23 1x4sA6 ARG 31 HD3 0.09 -0.01 0.05 -0.04 3.22 3.31 1x4sA6 CYS 32 H 0.04 -0.13 0.00 -0.55 8.50 7.87 1x4sA6 CYS 32 HA 0.04 0.29 0.83 -0.75 4.58 4.98 1x4sA6 CYS 32 HB2 0.04 0.07 0.05 -0.04 2.97 3.10 1x4sA6 CYS 32 HB3 0.04 -0.01 -0.10 -0.04 2.97 2.86 1x4sA6 ASN 33 H 0.05 0.24 -0.02 -0.55 8.53 8.25 1x4sA6 ASN 33 HA 0.05 0.13 0.15 -0.75 4.76 4.34 1x4sA6 ASN 33 HB2 0.03 0.09 -0.43 -0.04 2.88 2.54 1x4sA6 ASN 33 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 1x4sA6 ASN 33 HD21 0.03 0.00 -0.31 -0.04 7.03 6.71 1x4sA6 ASN 33 HD22 0.03 -0.00 -0.14 -0.04 7.74 7.59 1x4sA6 ALA 34 H 0.04 -0.06 -0.03 -0.55 8.40 7.80 1x4sA6 ALA 34 HA 0.16 0.37 0.84 -0.75 4.34 4.95 1x4sA6 ALA 34 HB3 -0.21 -0.01 -0.08 -0.04 1.41 1.07 1x4sA6 PRO 35 HA -0.03 0.38 0.63 -0.51 4.44 4.91 1x4sA6 PRO 35 HB2 -0.10 -0.00 -0.03 -0.04 2.28 2.11 1x4sA6 PRO 35 HB3 -0.05 0.10 0.05 -0.04 2.02 2.08 1x4sA6 PRO 35 HG2 -0.18 -0.11 0.11 -0.04 2.03 1.81 1x4sA6 PRO 35 HG3 -0.06 0.10 0.04 -0.04 2.03 2.07 1x4sA6 PRO 35 HD2 0.17 0.07 0.21 -0.04 3.68 4.09 1x4sA6 PRO 35 HD3 0.05 0.33 0.14 -0.04 3.65 4.13 1x4sA6 TYR 36 H -0.18 0.26 0.13 -0.55 8.29 7.95 1x4sA6 TYR 36 HA 0.43 0.12 0.83 -0.75 4.56 5.19 1x4sA6 TYR 36 HB2 0.28 -0.16 0.01 -0.04 3.06 3.14 1x4sA6 TYR 36 HB3 0.24 0.09 -0.16 -0.04 2.98 3.11 1x4sA6 TYR 36 HD2 0.21 0.07 -0.26 -0.04 7.15 7.12 1x4sA6 TYR 36 HE2 0.09 -0.01 -0.31 -0.04 6.85 6.57 1x4sA6 CYS 37 H 0.31 0.09 0.16 -0.55 8.50 8.52 1x4sA6 CYS 37 HA -0.00 0.15 0.43 -0.75 4.58 4.41 1x4sA6 CYS 37 HB2 0.06 0.07 -0.01 -0.04 2.97 3.05 1x4sA6 CYS 37 HB3 0.06 0.10 0.06 -0.04 2.97 3.14 1x4sA6 SER 38 H 0.36 0.03 0.08 -0.55 8.46 8.38 1x4sA6 SER 38 HA 0.42 0.27 0.56 -0.75 4.49 4.98 1x4sA6 SER 38 HB2 0.15 -0.07 -0.03 -0.04 3.95 3.96 1x4sA6 SER 38 HB3 0.15 -0.07 0.14 -0.04 3.93 4.12 1x4sA6 LEU 39 H 0.14 0.26 0.11 -0.55 8.37 8.34 1x4sA6 LEU 39 HA -0.06 0.09 0.32 -0.75 4.35 3.94 1x4sA6 LEU 39 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1x4sA6 LEU 39 HB3 0.04 0.02 0.03 -0.04 1.64 1.68 1x4sA6 LEU 39 HG -0.00 0.05 -0.01 -0.04 1.64 1.64 1x4sA6 LEU 39 HD13 0.10 0.01 -0.16 -0.04 0.93 0.84 1x4sA6 LEU 39 HD23 -0.15 0.01 -0.00 -0.04 0.89 0.70 1x4sA6 ARG 40 H 0.08 0.08 -0.24 -0.55 8.46 7.83 1x4sA6 ARG 40 HA 0.04 0.11 0.31 -0.75 4.34 4.05 1x4sA6 ARG 40 HB2 0.09 -0.12 0.06 -0.04 1.90 1.88 1x4sA6 ARG 40 HB3 0.05 0.10 0.00 -0.04 1.80 1.91 1x4sA6 ARG 40 HG2 0.04 0.03 0.04 -0.04 1.67 1.75 1x4sA6 ARG 40 HG3 0.07 -0.04 0.03 -0.04 1.67 1.68 1x4sA6 ARG 40 HD2 0.05 0.01 0.00 -0.04 3.22 3.25 1x4sA6 ARG 40 HD3 0.04 0.04 0.01 -0.04 3.22 3.26 1x4sA6 CYS 41 H 0.14 0.08 -0.15 -0.55 8.50 8.02 1x4sA6 CYS 41 HA 0.07 0.10 0.50 -0.75 4.58 4.49 1x4sA6 CYS 41 HB2 0.29 -0.13 0.19 -0.04 2.97 3.28 1x4sA6 CYS 41 HB3 0.34 0.06 -0.02 -0.04 2.97 3.31 1x4sA6 TYR 42 H 0.07 0.45 -0.09 -0.55 8.29 8.17 1x4sA6 TYR 42 HA -0.20 -0.02 0.27 -0.75 4.56 3.86 1x4sA6 TYR 42 HB2 -2.05 -0.06 -0.03 -0.04 3.06 0.87 1x4sA6 TYR 42 HB3 -0.46 0.13 0.12 -0.04 2.98 2.73 1x4sA6 TYR 42 HD2 -0.43 0.02 -0.06 -0.04 7.15 6.64 1x4sA6 TYR 42 HE2 -0.13 -0.04 0.00 -0.04 6.85 6.64 1x4sA6 ARG 43 H -0.06 0.28 -0.86 -0.55 8.46 7.28 1x4sA6 ARG 43 HA -0.40 0.07 0.85 -0.75 4.34 4.11 1x4sA6 ARG 43 HB2 -0.06 0.16 0.13 -0.04 1.90 2.09 1x4sA6 ARG 43 HB3 -0.11 -0.04 0.02 -0.04 1.80 1.63 1x4sA6 ARG 43 HG2 -0.07 -0.06 -0.01 -0.04 1.67 1.49 1x4sA6 ARG 43 HG3 0.06 0.01 -0.10 -0.04 1.67 1.60 1x4sA6 ARG 43 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 1x4sA6 ARG 43 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1x4sA6 THR 44 H -0.10 0.23 0.22 -0.55 8.28 8.08 1x4sA6 THR 44 HA -0.13 0.05 0.49 -0.75 4.39 4.04 1x4sA6 THR 44 HB -0.02 -0.13 0.24 -0.04 4.32 4.37 1x4sA6 THR 44 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 1x4sA6 HIS 45 H -0.15 0.46 0.13 -0.55 8.41 8.31 1x4sA6 HIS 45 HA -0.34 0.00 0.30 -0.75 4.63 3.84 1x4sA6 HIS 45 HB2 -1.47 -0.01 -0.05 -0.04 3.26 1.69 1x4sA6 HIS 45 HB3 -0.91 -0.07 -0.07 -0.04 3.20 2.11 1x4sA6 HIS 45 HD2 -0.26 0.01 -0.41 -0.04 6.97 6.27 1x4sA6 HIS 45 HE1 -0.67 -0.02 0.12 -0.04 7.75 7.14 1x4sA6 GLY 46 H -1.18 0.21 -0.74 -0.55 8.43 6.18 1x4sA6 GLY 46 HA2 -0.30 0.11 0.38 -0.51 4.01 3.70 1x4sA6 GLY 46 HA3 -0.39 -0.02 0.26 -0.51 4.01 3.35 1x4sA6 THR 47 H -0.20 0.19 0.07 -0.55 8.28 7.79 1x4sA6 THR 47 HA -0.24 0.16 0.88 -0.75 4.39 4.44 1x4sA6 THR 47 HB -0.10 -0.05 0.10 -0.04 4.32 4.22 1x4sA6 THR 47 HG23 -0.12 0.03 -0.00 -0.04 1.22 1.09 1x4sA6 CYS 48 H -0.30 0.29 0.05 -0.55 8.50 7.99 1x4sA6 CYS 48 HA -0.08 0.28 0.85 -0.75 4.58 4.87 1x4sA6 CYS 48 HB2 -0.15 0.00 0.04 -0.04 2.97 2.82 1x4sA6 CYS 48 HB3 -0.03 0.02 -0.08 -0.04 2.97 2.83 1x4sA6 ALA 49 H -0.25 0.15 0.14 -0.55 8.40 7.90 1x4sA6 ALA 49 HA 0.07 0.07 0.32 -0.75 4.34 4.05 1x4sA6 ALA 49 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 1x4sA6 GLU 50 H -0.10 0.02 -0.51 -0.55 8.60 7.46 1x4sA6 GLU 50 HA -0.09 0.03 0.30 -0.75 4.29 3.78 1x4sA6 GLU 50 HB2 -0.08 0.05 -0.12 -0.04 2.09 1.91 1x4sA6 GLU 50 HB3 -0.05 0.05 -0.07 -0.04 1.99 1.88 1x4sA6 GLU 50 HG2 -0.03 -0.09 -0.01 -0.04 2.34 2.17 1x4sA6 GLU 50 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 1x4sA6 ASN 51 H -0.12 0.33 -0.39 -0.55 8.53 7.80 1x4sA6 ASN 51 HA -0.17 0.20 0.82 -0.75 4.76 4.85 1x4sA6 ASN 51 HB2 -0.04 0.03 0.12 -0.04 2.88 2.94 1x4sA6 ASN 51 HB3 -0.05 0.00 0.17 -0.04 2.79 2.87 1x4sA6 ASN 51 HD21 -0.04 0.06 0.02 -0.04 7.03 7.02 1x4sA6 ASN 51 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 1x4sA6 PHE 52 H -0.37 0.43 -0.36 -0.55 8.34 7.49 1x4sA6 PHE 52 HA -0.08 0.18 0.91 -0.75 4.62 4.88 1x4sA6 PHE 52 HB2 -0.04 -0.05 -0.15 -0.04 3.15 2.87 1x4sA6 PHE 52 HB3 -0.13 0.05 0.20 -0.04 3.06 3.14 1x4sA6 PHE 52 HD2 0.09 0.02 -0.04 -0.04 7.28 7.31 1x4sA6 PHE 52 HE2 0.06 0.00 -0.04 -0.04 7.38 7.36 1x4sA6 PHE 52 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 1x4sA6 TYR 53 H -0.61 0.17 0.13 -0.55 8.29 7.44 1x4sA6 TYR 53 HA -0.41 0.09 0.52 -0.75 4.56 4.01 1x4sA6 TYR 53 HB2 -0.06 -0.00 0.04 -0.04 3.06 3.00 1x4sA6 TYR 53 HB3 -0.02 -0.03 0.08 -0.04 2.98 2.97 1x4sA6 TYR 53 HD2 0.08 -0.05 -0.22 -0.04 7.15 6.92 1x4sA6 TYR 53 HE2 0.04 -0.07 -0.09 -0.04 6.85 6.69 1x4sA6 SER 54 H 0.05 0.13 0.13 -0.55 8.46 8.22 1x4sA6 SER 54 HA 0.05 0.19 0.92 -0.75 4.49 4.90 1x4sA6 SER 54 HB2 -0.04 0.06 -0.06 -0.04 3.95 3.87 1x4sA6 SER 54 HB3 -0.02 -0.06 0.15 -0.04 3.93 3.96 1x4sA6 GLY 55 H 0.09 0.20 0.00 -0.55 8.43 8.17 1x4sA6 GLY 55 HA2 0.01 0.16 0.92 -0.51 4.01 4.59 1x4sA6 GLY 55 HA3 0.03 -0.01 0.36 -0.51 4.01 3.89 1x4sA6 PRO 56 HA 0.01 0.06 0.42 -0.51 4.44 4.42 1x4sA6 PRO 56 HB2 0.01 0.07 0.15 -0.04 2.28 2.47 1x4sA6 PRO 56 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 1x4sA6 PRO 56 HG2 0.03 0.11 0.00 -0.04 2.03 2.13 1x4sA6 PRO 56 HG3 0.02 0.01 0.07 -0.04 2.03 2.10 1x4sA6 PRO 56 HD2 0.06 0.09 0.18 -0.04 3.68 3.96 1x4sA6 PRO 56 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 1x4sA6 SER 57 H 0.01 0.04 0.14 -0.55 8.46 8.10 1x4sA6 SER 57 HA 0.01 0.18 0.56 -0.75 4.49 4.48 1x4sA6 SER 57 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 1x4sA6 SER 57 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1x4sA6 SER 58 H 0.00 0.19 0.07 -0.55 8.46 8.18 1x4sA6 SER 58 HA 0.01 0.15 0.87 -0.75 4.49 4.76 1x4sA6 SER 58 HB2 0.00 0.11 -0.12 -0.04 3.95 3.90 1x4sA6 SER 58 HB3 0.00 0.00 0.13 -0.04 3.93 4.02 1x4sA6 GLY 59 H 0.00 0.20 -0.03 -0.55 8.43 8.06 1x4sA6 GLY 59 HA2 0.00 0.07 0.14 -0.51 4.01 3.71 1x4sA6 GLY 59 HA3 0.00 0.05 0.18 -0.51 4.01 3.73