============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 17 0.840 3.691 40.031 -33.080 -99.200 -91.000 TYR 28 0.840 -5.426 35.753 -21.105 -99.200 -91.000 PHE 42 1.000 16.534 35.134 -33.443 -99.200 -91.000 TYR 60 0.840 12.926 44.303 -21.135 -99.200 -91.000 PHE 85 1.000 13.136 20.217 -19.760 -99.200 -91.000 PHE 88 1.000 13.473 27.572 -21.335 -99.200 -91.000 TYR 92 0.840 10.336 28.758 -16.628 -99.200 -91.000 PHE 96 1.000 8.738 32.635 -14.524 -99.200 -91.000 HIS 99 0.900 5.312 32.845 -9.542 -99.200 -91.000 PHE 106 1.000 5.270 22.755 -27.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4sB1 LYS 3 HA 0.01 -0.08 0.25 -0.75 4.32 3.74 3m4sB1 LEU 4 H 0.01 0.10 0.14 -0.55 8.37 8.06 3m4sB1 LEU 4 HA 0.02 0.36 0.69 -0.75 4.35 4.67 3m4sB1 LEU 4 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 3m4sB1 LEU 4 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 3m4sB1 LEU 4 HG -0.00 0.02 -0.08 -0.04 1.64 1.54 3m4sB1 LEU 4 HD13 0.00 0.02 -0.23 -0.04 0.93 0.67 3m4sB1 LEU 4 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3m4sB1 THR 5 H 0.03 0.56 0.38 -0.55 8.28 8.71 3m4sB1 THR 5 HA 0.01 0.14 0.96 -0.75 4.39 4.75 3m4sB1 THR 5 HB 0.03 -0.08 0.15 -0.04 4.32 4.37 3m4sB1 THR 5 HG23 0.01 0.04 -0.05 -0.04 1.22 1.19 3m4sB1 VAL 6 H 0.01 0.16 0.17 -0.55 8.24 8.03 3m4sB1 VAL 6 HA 0.02 0.13 0.76 -0.75 4.13 4.29 3m4sB1 VAL 6 HB -0.00 -0.01 0.15 -0.04 2.12 2.22 3m4sB1 VAL 6 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3m4sB1 VAL 6 HG23 0.00 0.01 -0.00 -0.04 0.95 0.91 3m4sB1 VAL 7 H 0.02 0.60 0.32 -0.55 8.24 8.62 3m4sB1 VAL 7 HA 0.01 0.19 0.77 -0.75 4.13 4.35 3m4sB1 VAL 7 HB 0.03 -0.10 0.04 -0.04 2.12 2.05 3m4sB1 VAL 7 HG13 0.02 0.00 -0.27 -0.04 0.97 0.68 3m4sB1 VAL 7 HG23 0.03 0.04 -0.23 -0.04 0.95 0.74 3m4sB1 ALA 8 H -0.00 0.30 -0.03 -0.55 8.40 8.12 3m4sB1 ALA 8 HA -0.02 0.08 0.79 -0.75 4.34 4.44 3m4sB1 ALA 8 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 3m4sB1 SER 9 H 0.00 0.12 0.01 -0.55 8.46 8.04 3m4sB1 SER 9 HA -0.03 0.23 0.82 -0.75 4.49 4.76 3m4sB1 SER 9 HB2 0.02 0.17 -0.03 -0.04 3.95 4.07 3m4sB1 SER 9 HB3 0.02 -0.06 0.05 -0.04 3.93 3.91 3m4sB1 PRO 10 HA -0.05 0.15 0.59 -0.51 4.44 4.61 3m4sB1 PRO 10 HB2 -0.07 0.02 0.03 -0.04 2.28 2.22 3m4sB1 PRO 10 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 3m4sB1 PRO 10 HG2 -0.08 0.02 0.04 -0.04 2.03 1.97 3m4sB1 PRO 10 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 3m4sB1 PRO 10 HD2 -0.07 0.05 0.25 -0.04 3.68 3.86 3m4sB1 PRO 10 HD3 -0.04 0.32 0.26 -0.04 3.65 4.15 3m4sB1 LEU 11 H -0.17 -0.05 -0.34 -0.55 8.37 7.27 3m4sB1 LEU 11 HA -0.22 0.17 0.77 -0.75 4.35 4.32 3m4sB1 LEU 11 HB2 -0.88 -0.02 -0.02 -0.04 1.64 0.69 3m4sB1 LEU 11 HB3 -1.09 -0.01 0.03 -0.04 1.64 0.52 3m4sB1 LEU 11 HG -0.24 -0.05 -0.08 -0.04 1.64 1.23 3m4sB1 LEU 11 HD13 -0.32 0.01 -0.02 -0.04 0.93 0.56 3m4sB1 LEU 11 HD23 -0.19 0.03 -0.11 -0.04 0.89 0.58 3m4sB1 ALA 12 H -0.04 -0.03 -0.13 -0.55 8.40 7.66 3m4sB1 ALA 12 HA 0.25 0.11 0.76 -0.75 4.34 4.70 3m4sB1 ALA 12 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 3m4sB1 PRO 13 HA 0.01 -0.03 0.40 -0.51 4.44 4.30 3m4sB1 PRO 13 HB2 0.05 0.04 -0.01 -0.04 2.28 2.31 3m4sB1 PRO 13 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 3m4sB1 PRO 13 HG2 0.03 0.03 0.14 -0.04 2.03 2.19 3m4sB1 PRO 13 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 3m4sB1 PRO 13 HD2 0.08 0.08 0.23 -0.04 3.68 4.03 3m4sB1 PRO 13 HD3 0.11 0.17 0.27 -0.04 3.65 4.15 3m4sB1 GLU 14 H -0.01 0.06 0.13 -0.55 8.60 8.23 3m4sB1 GLU 14 HA -0.05 0.08 0.33 -0.75 4.29 3.91 3m4sB1 GLU 14 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 3m4sB1 GLU 14 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 3m4sB1 GLU 14 HG2 -0.06 -0.00 -0.23 -0.04 2.34 2.01 3m4sB1 GLU 14 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 3m4sB1 ALA 15 H -0.13 0.14 0.12 -0.55 8.40 7.98 3m4sB1 ALA 15 HA -0.66 0.08 0.49 -0.75 4.34 3.50 3m4sB1 ALA 15 HB3 -0.36 0.06 0.19 -0.04 1.41 1.26 3m4sB1 VAL 16 H -0.12 0.38 0.01 -0.55 8.24 7.95 3m4sB1 VAL 16 HA -0.07 0.10 0.62 -0.75 4.13 4.03 3m4sB1 VAL 16 HB 0.01 -0.02 -0.00 -0.04 2.12 2.07 3m4sB1 VAL 16 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 3m4sB1 VAL 16 HG23 0.06 0.05 0.09 -0.04 0.95 1.10 3m4sB1 GLY 17 H -0.03 0.23 0.22 -0.55 8.43 8.32 3m4sB1 GLY 17 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 3m4sB1 GLY 17 HA3 0.17 0.17 0.78 -0.51 4.01 4.62 3m4sB1 ALA 18 H 0.13 0.13 0.05 -0.55 8.40 8.16 3m4sB1 ALA 18 HA 0.06 0.14 0.16 -0.75 4.34 3.95 3m4sB1 ALA 18 HB3 0.06 0.00 0.14 -0.04 1.41 1.57 3m4sB1 TYR 19 H 0.09 0.75 -0.02 -0.55 8.29 8.56 3m4sB1 TYR 19 HA 0.01 0.09 0.44 -0.75 4.56 4.34 3m4sB1 TYR 19 HB2 0.02 0.02 0.05 -0.04 3.06 3.10 3m4sB1 TYR 19 HB3 0.02 0.03 -0.13 -0.04 2.98 2.85 3m4sB1 TYR 19 HD2 0.02 -0.05 -0.45 -0.04 7.15 6.63 3m4sB1 TYR 19 HE2 0.01 0.12 -0.23 -0.04 6.85 6.70 3m4sB1 SER 20 H 0.12 0.23 0.14 -0.55 8.46 8.40 3m4sB1 SER 20 HA -0.14 0.20 0.93 -0.75 4.49 4.72 3m4sB1 SER 20 HB2 0.03 -0.01 0.02 -0.04 3.95 3.94 3m4sB1 SER 20 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 3m4sB1 GLN 21 H -0.06 0.23 0.23 -0.55 8.47 8.33 3m4sB1 GLN 21 HA 0.10 0.03 0.37 -0.75 4.36 4.11 3m4sB1 GLN 21 HB2 0.01 0.21 0.17 -0.04 2.15 2.51 3m4sB1 GLN 21 HB3 0.05 -0.06 -0.02 -0.04 2.02 1.95 3m4sB1 GLN 21 HG2 0.05 0.04 0.02 -0.04 2.40 2.46 3m4sB1 GLN 21 HG3 -0.04 -0.05 0.11 -0.04 2.39 2.37 3m4sB1 GLN 21 HE21 -0.01 0.34 -0.12 -0.04 6.97 7.14 3m4sB1 GLN 21 HE22 -0.00 0.67 -0.23 -0.04 7.69 8.09 3m4sB1 ALA 22 H 0.04 0.26 -0.08 -0.55 8.40 8.08 3m4sB1 ALA 22 HA 0.10 0.19 0.76 -0.75 4.34 4.63 3m4sB1 ALA 22 HB3 0.07 0.00 -0.16 -0.04 1.41 1.28 3m4sB1 ILE 23 H 0.13 0.68 0.35 -0.55 8.25 8.86 3m4sB1 ILE 23 HA 0.06 0.30 1.11 -0.75 4.18 4.90 3m4sB1 ILE 23 HB 0.08 -0.03 0.11 -0.04 1.89 2.01 3m4sB1 ILE 23 HG12 0.06 -0.07 -0.37 -0.04 1.49 1.06 3m4sB1 ILE 23 HG13 0.03 -0.02 -0.08 -0.04 1.21 1.10 3m4sB1 ILE 23 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.69 3m4sB1 ILE 23 HD13 0.02 0.01 -0.04 -0.04 0.88 0.84 3m4sB1 ILE 24 H 0.06 0.70 0.33 -0.55 8.25 8.79 3m4sB1 ILE 24 HA 0.10 0.28 1.16 -0.75 4.18 4.97 3m4sB1 ILE 24 HB 0.04 -0.11 0.20 -0.04 1.89 1.98 3m4sB1 ILE 24 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 3m4sB1 ILE 24 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.14 3m4sB1 ILE 24 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.80 3m4sB1 ILE 24 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3m4sB1 CYS 25 H 0.18 0.78 0.32 -0.55 8.50 9.23 3m4sB1 CYS 25 HA 0.06 0.23 0.56 -0.75 4.58 4.68 3m4sB1 CYS 25 HB2 0.04 0.03 -0.14 -0.04 2.97 2.86 3m4sB1 CYS 25 HB3 0.12 -0.03 -0.06 -0.04 2.97 2.96 3m4sB1 ASN 26 H 0.05 0.29 0.14 -0.55 8.53 8.47 3m4sB1 ASN 26 HA 0.04 0.04 0.37 -0.75 4.76 4.46 3m4sB1 ASN 26 HB2 0.07 0.01 -0.11 -0.04 2.88 2.81 3m4sB1 ASN 26 HB3 0.05 0.01 0.20 -0.04 2.79 3.01 3m4sB1 ASN 26 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 3m4sB1 ASN 26 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 3m4sB1 GLY 27 H 0.04 0.07 -0.27 -0.55 8.43 7.72 3m4sB1 GLY 27 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 3m4sB1 GLY 27 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 3m4sB1 MET 28 H 0.07 0.77 -0.14 -0.55 8.47 8.63 3m4sB1 MET 28 HA -0.06 0.22 1.12 -0.75 4.52 5.05 3m4sB1 MET 28 HB2 0.00 0.01 0.01 -0.04 2.15 2.14 3m4sB1 MET 28 HB3 -0.35 -0.03 0.07 -0.04 2.03 1.67 3m4sB1 MET 28 HG2 0.03 0.14 -0.21 -0.04 2.63 2.54 3m4sB1 MET 28 HG3 -0.00 -0.06 -0.05 -0.04 2.56 2.40 3m4sB1 MET 28 HE3 -0.07 -0.03 -0.10 -0.04 2.10 1.85 3m4sB1 VAL 29 H -0.14 0.75 0.32 -0.55 8.24 8.61 3m4sB1 VAL 29 HA 0.06 0.25 0.93 -0.75 4.13 4.61 3m4sB1 VAL 29 HB -0.02 -0.08 0.01 -0.04 2.12 1.99 3m4sB1 VAL 29 HG13 0.04 -0.01 -0.28 -0.04 0.97 0.67 3m4sB1 VAL 29 HG23 0.01 0.02 -0.35 -0.04 0.95 0.58 3m4sB1 TYR 30 H 0.26 0.72 0.29 -0.55 8.29 9.01 3m4sB1 TYR 30 HA 0.05 0.16 1.03 -0.75 4.56 5.05 3m4sB1 TYR 30 HB2 0.04 -0.04 0.23 -0.04 3.06 3.24 3m4sB1 TYR 30 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 3m4sB1 TYR 30 HD2 0.03 0.08 -0.04 -0.04 7.15 7.18 3m4sB1 TYR 30 HE2 0.03 0.04 -0.07 -0.04 6.85 6.80 3m4sB1 CYS 31 H 0.09 0.74 0.34 -0.55 8.50 9.12 3m4sB1 CYS 31 HA 0.10 0.08 1.07 -0.75 4.58 5.07 3m4sB1 CYS 31 HB2 0.08 -0.17 0.23 -0.04 2.97 3.07 3m4sB1 CYS 31 HB3 0.08 0.11 0.12 -0.04 2.97 3.24 3m4sB1 SER 32 H 0.11 0.45 0.26 -0.55 8.46 8.74 3m4sB1 SER 32 HA 0.10 -0.05 0.57 -0.75 4.49 4.35 3m4sB1 SER 32 HB2 0.15 0.05 0.08 -0.04 3.95 4.19 3m4sB1 SER 32 HB3 0.13 -0.01 0.00 -0.04 3.93 4.01 3m4sB1 GLY 33 H 0.05 0.06 0.12 -0.55 8.43 8.12 3m4sB1 GLY 33 HA2 0.06 0.15 0.34 -0.51 4.01 4.05 3m4sB1 GLY 33 HA3 0.03 -0.06 0.23 -0.51 4.01 3.70 3m4sB1 GLN 34 H 0.06 0.72 0.39 -0.55 8.47 9.10 3m4sB1 GLN 34 HA 0.07 0.10 0.75 -0.75 4.36 4.52 3m4sB1 GLN 34 HB2 0.06 0.10 0.27 -0.04 2.15 2.54 3m4sB1 GLN 34 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 3m4sB1 GLN 34 HG2 0.07 0.12 -0.01 -0.04 2.40 2.53 3m4sB1 GLN 34 HG3 0.04 -0.11 -0.07 -0.04 2.39 2.21 3m4sB1 GLN 34 HE21 0.12 0.01 -0.03 -0.04 6.97 7.03 3m4sB1 GLN 34 HE22 0.10 0.07 -0.09 -0.04 7.69 7.73 3m4sB1 ILE 35 H 0.04 0.16 0.19 -0.55 8.25 8.10 3m4sB1 ILE 35 HA 0.08 0.34 0.83 -0.75 4.18 4.68 3m4sB1 ILE 35 HB 0.21 -0.13 0.17 -0.04 1.89 2.10 3m4sB1 ILE 35 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 3m4sB1 ILE 35 HG13 -0.05 -0.08 -0.02 -0.04 1.21 1.02 3m4sB1 ILE 35 HG23 0.07 0.07 -0.09 -0.04 0.93 0.93 3m4sB1 ILE 35 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 3m4sB1 GLY 36 H 0.21 0.14 0.13 -0.55 8.43 8.37 3m4sB1 GLY 36 HA2 0.08 0.15 0.18 -0.51 4.01 3.91 3m4sB1 GLY 36 HA3 0.17 -0.09 0.48 -0.51 4.01 4.07 3m4sB1 LEU 37 H -0.04 0.48 -0.54 -0.55 8.37 7.72 3m4sB1 LEU 37 HA -0.16 0.05 0.44 -0.75 4.35 3.91 3m4sB1 LEU 37 HB2 -0.08 0.03 -0.02 -0.04 1.64 1.53 3m4sB1 LEU 37 HB3 -0.14 0.05 -0.25 -0.04 1.64 1.27 3m4sB1 LEU 37 HG -0.36 -0.11 -0.20 -0.04 1.64 0.92 3m4sB1 LEU 37 HD13 -0.14 0.03 -0.11 -0.04 0.93 0.66 3m4sB1 LEU 37 HD23 -0.85 0.01 -0.30 -0.04 0.89 -0.30 3m4sB1 ASP 38 H -0.01 0.76 0.26 -0.55 8.40 8.86 3m4sB1 ASP 38 HA 0.04 0.20 0.91 -0.75 4.63 5.04 3m4sB1 ASP 38 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 3m4sB1 ASP 38 HB3 0.02 -0.05 0.20 -0.04 2.70 2.83 3m4sB1 ARG 39 H 0.04 0.35 -0.02 -0.55 8.46 8.27 3m4sB1 ARG 39 HA -0.01 0.00 0.35 -0.75 4.34 3.94 3m4sB1 ARG 39 HB2 0.01 0.01 -0.39 -0.04 1.90 1.49 3m4sB1 ARG 39 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 3m4sB1 ARG 39 HG2 -0.05 0.27 -0.15 -0.04 1.67 1.70 3m4sB1 ARG 39 HG3 -0.03 -0.05 -0.24 -0.04 1.67 1.32 3m4sB1 ARG 39 HD2 -0.02 -0.14 0.04 -0.04 3.22 3.06 3m4sB1 ARG 39 HD3 -0.02 0.16 -0.15 -0.04 3.22 3.17 3m4sB1 LYS 40 H 0.01 0.04 -0.31 -0.55 8.42 7.61 3m4sB1 LYS 40 HA -0.01 0.13 0.36 -0.75 4.32 4.05 3m4sB1 LYS 40 HB2 0.01 -0.07 0.04 -0.04 1.87 1.81 3m4sB1 LYS 40 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 3m4sB1 LYS 40 HG2 -0.01 0.05 0.02 -0.04 1.46 1.47 3m4sB1 LYS 40 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3m4sB1 LYS 40 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3m4sB1 LYS 40 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3m4sB1 LYS 40 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3m4sB1 LYS 40 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3m4sB1 THR 41 H 0.01 0.15 -0.15 -0.55 8.28 7.73 3m4sB1 THR 41 HA 0.01 0.19 0.77 -0.75 4.39 4.60 3m4sB1 THR 41 HB 0.02 0.01 0.06 -0.04 4.32 4.37 3m4sB1 THR 41 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 3m4sB1 GLY 42 H -0.01 0.31 -0.22 -0.55 8.43 7.97 3m4sB1 GLY 42 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 3m4sB1 GLY 42 HA3 -0.01 0.06 0.45 -0.51 4.01 3.99 3m4sB1 ASP 43 H -0.03 0.24 -0.12 -0.55 8.40 7.95 3m4sB1 ASP 43 HA -0.10 0.11 0.60 -0.75 4.63 4.48 3m4sB1 ASP 43 HB2 0.02 0.14 -0.42 -0.04 2.71 2.41 3m4sB1 ASP 43 HB3 0.05 0.08 -0.19 -0.04 2.70 2.60 3m4sB1 PHE 44 H 0.11 0.16 0.06 -0.55 8.34 8.12 3m4sB1 PHE 44 HA 0.02 0.12 0.40 -0.75 4.62 4.41 3m4sB1 PHE 44 HB2 0.01 -0.00 0.04 -0.04 3.15 3.16 3m4sB1 PHE 44 HB3 0.01 0.12 0.05 -0.04 3.06 3.20 3m4sB1 PHE 44 HD2 0.01 -0.03 -0.01 -0.04 7.28 7.21 3m4sB1 PHE 44 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 3m4sB1 PHE 44 HZ 0.01 0.06 -0.12 -0.04 7.32 7.23 3m4sB1 ALA 45 H 0.12 0.72 0.39 -0.55 8.40 9.08 3m4sB1 ALA 45 HA 0.06 0.04 0.51 -0.75 4.34 4.21 3m4sB1 ALA 45 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 3m4sB1 GLY 46 H 0.14 0.19 -0.11 -0.55 8.43 8.09 3m4sB1 GLY 46 HA2 0.06 0.26 0.46 -0.51 4.01 4.28 3m4sB1 GLY 46 HA3 0.04 -0.09 0.30 -0.51 4.01 3.75 3m4sB1 LYS 47 H 0.01 0.18 0.13 -0.55 8.42 8.19 3m4sB1 LYS 47 HA -0.10 0.21 0.62 -0.75 4.32 4.30 3m4sB1 LYS 47 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.85 3m4sB1 LYS 47 HB3 -0.05 0.05 0.17 -0.04 1.79 1.92 3m4sB1 LYS 47 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 3m4sB1 LYS 47 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3m4sB1 LYS 47 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 3m4sB1 LYS 47 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 3m4sB1 LYS 47 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3m4sB1 LYS 47 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3m4sB1 THR 48 H -0.00 0.01 -0.22 -0.55 8.28 7.52 3m4sB1 THR 48 HA -0.02 0.35 1.00 -0.75 4.39 4.97 3m4sB1 THR 48 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 3m4sB1 THR 48 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 3m4sB1 ILE 49 H 0.01 0.23 0.17 -0.55 8.25 8.10 3m4sB1 ILE 49 HA 0.02 0.11 0.37 -0.75 4.18 3.93 3m4sB1 ILE 49 HB 0.01 0.06 0.14 -0.04 1.89 2.06 3m4sB1 ILE 49 HG12 0.07 0.02 0.05 -0.04 1.49 1.59 3m4sB1 ILE 49 HG13 0.12 -0.00 -0.12 -0.04 1.21 1.17 3m4sB1 ILE 49 HG23 0.03 0.01 0.05 -0.04 0.93 0.99 3m4sB1 ILE 49 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 3m4sB1 GLU 50 H 0.02 0.07 -0.15 -0.55 8.60 8.00 3m4sB1 GLU 50 HA 0.04 0.14 0.23 -0.75 4.29 3.95 3m4sB1 GLU 50 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 3m4sB1 GLU 50 HB3 0.01 0.12 -0.02 -0.04 1.99 2.06 3m4sB1 GLU 50 HG2 0.01 0.11 0.00 -0.04 2.34 2.42 3m4sB1 GLU 50 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 3m4sB1 GLU 51 H 0.02 0.03 -0.18 -0.55 8.60 7.92 3m4sB1 GLU 51 HA 0.02 0.15 0.39 -0.75 4.29 4.10 3m4sB1 GLU 51 HB2 0.03 -0.12 0.00 -0.04 2.09 1.96 3m4sB1 GLU 51 HB3 0.04 0.07 -0.19 -0.04 1.99 1.87 3m4sB1 GLU 51 HG2 0.02 0.12 -0.03 -0.04 2.34 2.40 3m4sB1 GLU 51 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 3m4sB1 GLN 52 H 0.05 0.42 -0.22 -0.55 8.47 8.18 3m4sB1 GLN 52 HA 0.11 0.04 0.45 -0.75 4.36 4.21 3m4sB1 GLN 52 HB2 0.05 0.07 0.12 -0.04 2.15 2.36 3m4sB1 GLN 52 HB3 0.11 -0.09 0.11 -0.04 2.02 2.11 3m4sB1 GLN 52 HG2 0.18 -0.08 0.15 -0.04 2.40 2.61 3m4sB1 GLN 52 HG3 0.03 0.09 0.03 -0.04 2.39 2.50 3m4sB1 GLN 52 HE21 -0.48 0.03 0.03 -0.04 6.97 6.51 3m4sB1 GLN 52 HE22 -0.17 0.44 0.28 -0.04 7.69 8.21 3m4sB1 SER 53 H 0.09 0.69 -0.16 -0.55 8.46 8.53 3m4sB1 SER 53 HA 0.20 0.01 0.39 -0.75 4.49 4.34 3m4sB1 SER 53 HB2 0.09 0.07 0.13 -0.04 3.95 4.21 3m4sB1 SER 53 HB3 0.17 -0.01 0.02 -0.04 3.93 4.06 3m4sB1 LYS 54 H 0.03 0.53 -0.13 -0.55 8.42 8.30 3m4sB1 LYS 54 HA -0.04 0.04 0.41 -0.75 4.32 3.98 3m4sB1 LYS 54 HB2 0.01 0.08 0.20 -0.04 1.87 2.11 3m4sB1 LYS 54 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 3m4sB1 LYS 54 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 3m4sB1 LYS 54 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 3m4sB1 LYS 54 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 3m4sB1 LYS 54 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 3m4sB1 LYS 54 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 3m4sB1 LYS 54 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.80 3m4sB1 GLN 55 H 0.03 0.55 -0.16 -0.55 8.47 8.35 3m4sB1 GLN 55 HA -0.02 0.03 0.38 -0.75 4.36 4.00 3m4sB1 GLN 55 HB2 0.04 -0.02 0.09 -0.04 2.15 2.23 3m4sB1 GLN 55 HB3 0.07 -0.05 0.15 -0.04 2.02 2.15 3m4sB1 GLN 55 HG2 0.05 -0.04 -0.68 -0.04 2.40 1.68 3m4sB1 GLN 55 HG3 0.03 0.10 -0.29 -0.04 2.39 2.19 3m4sB1 GLN 55 HE21 0.12 -0.03 0.10 -0.04 6.97 7.12 3m4sB1 GLN 55 HE22 0.06 0.13 0.15 -0.04 7.69 7.99 3m4sB1 VAL 56 H 0.06 0.72 -0.13 -0.55 8.24 8.34 3m4sB1 VAL 56 HA 0.03 0.07 0.36 -0.75 4.13 3.84 3m4sB1 VAL 56 HB 0.13 0.08 0.11 -0.04 2.12 2.40 3m4sB1 VAL 56 HG13 0.11 -0.02 -0.24 -0.04 0.97 0.78 3m4sB1 VAL 56 HG23 0.09 -0.01 -0.32 -0.04 0.95 0.68 3m4sB1 MET 57 H -0.01 0.64 -0.10 -0.55 8.47 8.45 3m4sB1 MET 57 HA -0.11 0.02 0.43 -0.75 4.52 4.10 3m4sB1 MET 57 HB2 -0.13 0.10 0.08 -0.04 2.15 2.16 3m4sB1 MET 57 HB3 -0.25 -0.02 0.03 -0.04 2.03 1.75 3m4sB1 MET 57 HG2 -0.05 0.18 -0.05 -0.04 2.63 2.67 3m4sB1 MET 57 HG3 -0.18 0.02 -0.11 -0.04 2.56 2.25 3m4sB1 MET 57 HE3 -0.26 0.01 -0.02 -0.04 2.10 1.79 3m4sB1 THR 58 H -0.14 0.47 -0.22 -0.55 8.28 7.84 3m4sB1 THR 58 HA -0.35 0.02 0.50 -0.75 4.39 3.81 3m4sB1 THR 58 HB -0.19 0.15 0.20 -0.04 4.32 4.44 3m4sB1 THR 58 HG23 -0.54 -0.03 -0.06 -0.04 1.22 0.55 3m4sB1 ASN 59 H -0.15 0.60 -0.10 -0.55 8.53 8.33 3m4sB1 ASN 59 HA -0.07 -0.02 0.30 -0.75 4.76 4.22 3m4sB1 ASN 59 HB2 -0.01 0.12 0.26 -0.04 2.88 3.21 3m4sB1 ASN 59 HB3 0.05 -0.09 0.13 -0.04 2.79 2.84 3m4sB1 ASN 59 HD21 0.03 0.26 0.18 -0.04 7.03 7.46 3m4sB1 ASN 59 HD22 0.03 0.07 0.16 -0.04 7.74 7.95 3m4sB1 LEU 60 H -0.09 0.52 -0.17 -0.55 8.37 8.09 3m4sB1 LEU 60 HA 0.01 0.00 0.38 -0.75 4.35 3.98 3m4sB1 LEU 60 HB2 -0.09 0.12 0.11 -0.04 1.64 1.74 3m4sB1 LEU 60 HB3 -0.05 -0.05 -0.12 -0.04 1.64 1.38 3m4sB1 LEU 60 HG 0.04 0.07 0.05 -0.04 1.64 1.75 3m4sB1 LEU 60 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.78 3m4sB1 LEU 60 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 3m4sB1 LYS 61 H -0.20 0.52 -0.17 -0.55 8.42 8.01 3m4sB1 LYS 61 HA -0.10 -0.07 0.41 -0.75 4.32 3.81 3m4sB1 LYS 61 HB2 -0.32 0.27 0.22 -0.04 1.87 2.01 3m4sB1 LYS 61 HB3 -0.12 -0.06 -0.02 -0.04 1.79 1.56 3m4sB1 LYS 61 HG2 -0.17 -0.13 0.09 -0.04 1.46 1.20 3m4sB1 LYS 61 HG3 -0.25 0.19 0.12 -0.04 1.46 1.48 3m4sB1 LYS 61 HD2 -0.20 -0.01 0.05 -0.04 1.69 1.49 3m4sB1 LYS 61 HD3 -0.12 -0.05 0.03 -0.04 1.68 1.50 3m4sB1 LYS 61 HE2 -0.19 0.05 0.06 -0.04 2.99 2.86 3m4sB1 LYS 61 HE3 -0.22 -0.00 -0.01 -0.04 2.99 2.72 3m4sB1 TYR 62 H -0.20 0.55 -0.23 -0.55 8.29 7.85 3m4sB1 TYR 62 HA -0.02 -0.00 0.33 -0.75 4.56 4.11 3m4sB1 TYR 62 HB2 -0.01 0.32 0.16 -0.04 3.06 3.49 3m4sB1 TYR 62 HB3 -0.01 -0.20 -0.06 -0.04 2.98 2.66 3m4sB1 TYR 62 HD2 -0.02 -0.04 -0.17 -0.04 7.15 6.89 3m4sB1 TYR 62 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 3m4sB1 VAL 63 H 0.10 0.52 -0.09 -0.55 8.24 8.22 3m4sB1 VAL 63 HA 0.06 -0.07 0.33 -0.75 4.13 3.69 3m4sB1 VAL 63 HB 0.05 0.09 0.15 -0.04 2.12 2.37 3m4sB1 VAL 63 HG13 0.05 0.01 -0.26 -0.04 0.97 0.73 3m4sB1 VAL 63 HG23 0.07 0.04 0.00 -0.04 0.95 1.03 3m4sB1 LEU 64 H 0.03 0.68 -0.04 -0.55 8.37 8.49 3m4sB1 LEU 64 HA 0.02 -0.02 0.18 -0.75 4.35 3.77 3m4sB1 LEU 64 HB2 -0.01 0.13 0.03 -0.04 1.64 1.76 3m4sB1 LEU 64 HB3 -0.00 -0.12 -0.29 -0.04 1.64 1.18 3m4sB1 LEU 64 HG 0.02 0.01 -0.07 -0.04 1.64 1.57 3m4sB1 LEU 64 HD13 -0.00 -0.02 -0.34 -0.04 0.93 0.53 3m4sB1 LEU 64 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 3m4sB1 GLU 65 H 0.03 0.89 -0.18 -0.55 8.60 8.79 3m4sB1 GLU 65 HA 0.01 0.23 0.38 -0.75 4.29 4.16 3m4sB1 GLU 65 HB2 0.06 0.08 0.12 -0.04 2.09 2.31 3m4sB1 GLU 65 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.90 3m4sB1 GLU 65 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3m4sB1 GLU 65 HG3 -0.00 -0.08 0.05 -0.04 2.34 2.27 3m4sB1 GLU 66 H 0.04 0.64 -0.14 -0.55 8.60 8.59 3m4sB1 GLU 66 HA 0.01 -0.00 0.44 -0.75 4.29 3.98 3m4sB1 GLU 66 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 3m4sB1 GLU 66 HB3 0.03 0.11 0.15 -0.04 1.99 2.24 3m4sB1 GLU 66 HG2 0.00 -0.19 -0.50 -0.04 2.34 1.61 3m4sB1 GLU 66 HG3 0.00 -0.01 -0.23 -0.04 2.34 2.07 3m4sB1 ALA 67 H 0.02 0.65 -0.18 -0.55 8.40 8.35 3m4sB1 ALA 67 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 3m4sB1 ALA 67 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.35 3m4sB1 GLY 68 H 0.01 0.38 -0.62 -0.55 8.43 7.66 3m4sB1 GLY 68 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 3m4sB1 GLY 68 HA3 0.00 0.06 0.79 -0.51 4.01 4.35 3m4sB1 SER 69 H 0.00 0.67 0.05 -0.55 8.46 8.64 3m4sB1 SER 69 HA -0.01 0.23 0.70 -0.75 4.49 4.66 3m4sB1 SER 69 HB2 -0.00 -0.03 -0.20 -0.04 3.95 3.67 3m4sB1 SER 69 HB3 0.00 -0.12 -0.04 -0.04 3.93 3.73 3m4sB1 SER 70 H -0.02 0.36 0.13 -0.55 8.46 8.39 3m4sB1 SER 70 HA -0.03 0.10 0.40 -0.75 4.49 4.21 3m4sB1 SER 70 HB2 -0.04 -0.11 0.10 -0.04 3.95 3.85 3m4sB1 SER 70 HB3 -0.03 0.30 -0.12 -0.04 3.93 4.04 3m4sB1 MET 71 H -0.06 0.21 0.15 -0.55 8.47 8.22 3m4sB1 MET 71 HA 0.08 0.07 0.36 -0.75 4.52 4.27 3m4sB1 MET 71 HB2 -0.09 -0.01 0.16 -0.04 2.15 2.17 3m4sB1 MET 71 HB3 -0.15 0.10 0.02 -0.04 2.03 1.95 3m4sB1 MET 71 HG2 -0.17 -0.10 0.09 -0.04 2.63 2.41 3m4sB1 MET 71 HG3 -0.32 0.16 0.03 -0.04 2.56 2.39 3m4sB1 MET 71 HE3 -1.59 0.02 -0.13 -0.04 2.10 0.36 3m4sB1 ASP 72 H -0.07 0.08 -0.01 -0.55 8.40 7.84 3m4sB1 ASP 72 HA -0.45 0.07 0.49 -0.75 4.63 3.99 3m4sB1 ASP 72 HB2 -0.10 -0.08 -0.06 -0.04 2.71 2.43 3m4sB1 ASP 72 HB3 -0.14 0.06 -0.16 -0.04 2.70 2.42 3m4sB1 LYS 73 H -0.11 0.36 -0.71 -0.55 8.42 7.41 3m4sB1 LYS 73 HA -0.11 0.18 0.72 -0.75 4.32 4.35 3m4sB1 LYS 73 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 3m4sB1 LYS 73 HB3 -0.03 -0.06 0.24 -0.04 1.79 1.90 3m4sB1 LYS 73 HG2 -0.06 0.01 -0.13 -0.04 1.46 1.24 3m4sB1 LYS 73 HG3 -0.07 -0.13 -0.22 -0.04 1.46 1.01 3m4sB1 LYS 73 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 3m4sB1 LYS 73 HD3 -0.02 0.07 -0.12 -0.04 1.68 1.57 3m4sB1 LYS 73 HE2 -0.02 -0.08 -0.09 -0.04 2.99 2.76 3m4sB1 LYS 73 HE3 -0.03 -0.08 -0.09 -0.04 2.99 2.74 3m4sB1 VAL 74 H 0.01 0.58 -0.08 -0.55 8.24 8.20 3m4sB1 VAL 74 HA 0.07 -0.01 0.73 -0.75 4.13 4.17 3m4sB1 VAL 74 HB 0.34 0.12 0.15 -0.04 2.12 2.68 3m4sB1 VAL 74 HG13 0.13 0.00 -0.17 -0.04 0.97 0.89 3m4sB1 VAL 74 HG23 0.23 -0.02 0.00 -0.04 0.95 1.13 3m4sB1 VAL 75 H 0.03 0.43 0.49 -0.55 8.24 8.64 3m4sB1 VAL 75 HA 0.06 0.21 0.97 -0.75 4.13 4.62 3m4sB1 VAL 75 HB 0.01 -0.05 0.09 -0.04 2.12 2.14 3m4sB1 VAL 75 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 3m4sB1 VAL 75 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.79 3m4sB1 LYS 76 H 0.03 0.37 0.27 -0.55 8.42 8.54 3m4sB1 LYS 76 HA 0.01 0.29 0.72 -0.75 4.32 4.59 3m4sB1 LYS 76 HB2 0.02 0.07 -0.21 -0.04 1.87 1.71 3m4sB1 LYS 76 HB3 0.02 -0.09 0.01 -0.04 1.79 1.69 3m4sB1 LYS 76 HG2 0.05 -0.04 -0.17 -0.04 1.46 1.26 3m4sB1 LYS 76 HG3 0.06 -0.02 -0.53 -0.04 1.46 0.92 3m4sB1 LYS 76 HD2 0.04 0.07 -0.29 -0.04 1.69 1.46 3m4sB1 LYS 76 HD3 0.03 -0.02 -0.13 -0.04 1.68 1.52 3m4sB1 LYS 76 HE2 0.05 -0.02 -0.25 -0.04 2.99 2.73 3m4sB1 LYS 76 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.83 3m4sB1 THR 77 H 0.06 0.50 0.20 -0.55 8.28 8.49 3m4sB1 THR 77 HA 0.13 0.24 1.13 -0.75 4.39 5.14 3m4sB1 THR 77 HB 0.30 0.04 0.10 -0.04 4.32 4.72 3m4sB1 THR 77 HG23 0.27 -0.00 -0.09 -0.04 1.22 1.35 3m4sB1 THR 78 H 0.12 0.52 0.25 -0.55 8.28 8.62 3m4sB1 THR 78 HA 0.08 0.20 0.78 -0.75 4.39 4.70 3m4sB1 THR 78 HB 0.09 -0.07 0.09 -0.04 4.32 4.38 3m4sB1 THR 78 HG23 0.16 -0.01 -0.16 -0.04 1.22 1.17 3m4sB1 CYS 79 H -0.02 0.74 0.38 -0.55 8.50 9.05 3m4sB1 CYS 79 HA -0.06 0.27 1.23 -0.75 4.58 5.26 3m4sB1 CYS 79 HB2 -0.06 -0.08 0.16 -0.04 2.97 2.96 3m4sB1 CYS 79 HB3 -0.34 -0.03 -0.00 -0.04 2.97 2.56 3m4sB1 LEU 80 H -0.29 0.79 0.40 -0.55 8.37 8.72 3m4sB1 LEU 80 HA -0.73 0.26 0.87 -0.75 4.35 4.01 3m4sB1 LEU 80 HB2 -0.24 -0.05 0.12 -0.04 1.64 1.43 3m4sB1 LEU 80 HB3 -0.39 -0.02 -0.12 -0.04 1.64 1.08 3m4sB1 LEU 80 HG -0.76 0.00 -0.38 -0.04 1.64 0.46 3m4sB1 LEU 80 HD13 -0.09 0.03 -0.23 -0.04 0.93 0.60 3m4sB1 LEU 80 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.63 3m4sB1 LEU 81 H -0.30 0.67 0.49 -0.55 8.37 8.68 3m4sB1 LEU 81 HA -0.20 0.25 0.92 -0.75 4.35 4.56 3m4sB1 LEU 81 HB2 -0.08 -0.05 -0.13 -0.04 1.64 1.34 3m4sB1 LEU 81 HB3 -0.08 -0.06 -0.06 -0.04 1.64 1.40 3m4sB1 LEU 81 HG -0.29 0.00 -0.27 -0.04 1.64 1.04 3m4sB1 LEU 81 HD13 0.13 -0.01 -0.19 -0.04 0.93 0.82 3m4sB1 LEU 81 HD23 -0.38 0.01 -0.13 -0.04 0.89 0.35 3m4sB1 ALA 82 H -0.08 0.56 0.16 -0.55 8.40 8.49 3m4sB1 ALA 82 HA -0.04 0.15 0.55 -0.75 4.34 4.25 3m4sB1 ALA 82 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 3m4sB1 ASP 83 H -0.04 0.09 -0.08 -0.55 8.40 7.83 3m4sB1 ASP 83 HA -0.01 0.26 0.80 -0.75 4.63 4.92 3m4sB1 ASP 83 HB2 -0.01 0.17 -0.11 -0.04 2.71 2.72 3m4sB1 ASP 83 HB3 -0.01 -0.09 0.12 -0.04 2.70 2.68 3m4sB1 ILE 84 H 0.00 0.30 0.09 -0.55 8.25 8.09 3m4sB1 ILE 84 HA 0.02 0.06 0.12 -0.75 4.18 3.61 3m4sB1 ILE 84 HB -0.01 0.06 0.12 -0.04 1.89 2.02 3m4sB1 ILE 84 HG12 -0.07 0.07 0.01 -0.04 1.49 1.46 3m4sB1 ILE 84 HG13 -0.06 -0.02 -0.01 -0.04 1.21 1.08 3m4sB1 ILE 84 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.88 3m4sB1 ILE 84 HD13 -0.10 -0.01 -0.01 -0.04 0.88 0.72 3m4sB1 LYS 85 H 0.02 0.08 -0.42 -0.55 8.42 7.54 3m4sB1 LYS 85 HA 0.07 0.15 0.54 -0.75 4.32 4.32 3m4sB1 LYS 85 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 3m4sB1 LYS 85 HB3 0.03 0.05 0.09 -0.04 1.79 1.92 3m4sB1 LYS 85 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 3m4sB1 LYS 85 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 3m4sB1 LYS 85 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 3m4sB1 LYS 85 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 3m4sB1 LYS 85 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3m4sB1 LYS 85 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3m4sB1 ASP 86 H 0.04 0.63 -0.07 -0.55 8.40 8.46 3m4sB1 ASP 86 HA 0.06 0.08 0.75 -0.75 4.63 4.77 3m4sB1 ASP 86 HB2 0.02 0.14 0.13 -0.04 2.71 2.96 3m4sB1 ASP 86 HB3 0.06 -0.09 0.17 -0.04 2.70 2.79 3m4sB1 PHE 87 H 0.21 0.42 -0.51 -0.55 8.34 7.90 3m4sB1 PHE 87 HA 0.07 0.01 0.17 -0.75 4.62 4.11 3m4sB1 PHE 87 HB2 0.00 0.25 0.18 -0.04 3.15 3.54 3m4sB1 PHE 87 HB3 0.02 -0.05 0.13 -0.04 3.06 3.12 3m4sB1 PHE 87 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 3m4sB1 PHE 87 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 3m4sB1 PHE 87 HZ -0.01 0.05 -0.06 -0.04 7.32 7.26 3m4sB1 GLY 88 H 0.17 0.21 -0.09 -0.55 8.43 8.17 3m4sB1 GLY 88 HA2 -0.07 0.09 0.34 -0.51 4.01 3.85 3m4sB1 GLY 88 HA3 0.04 0.07 0.31 -0.51 4.01 3.92 3m4sB1 VAL 89 H 0.04 0.14 -0.31 -0.55 8.24 7.55 3m4sB1 VAL 89 HA -0.01 0.07 0.14 -0.75 4.13 3.58 3m4sB1 VAL 89 HB 0.05 0.02 0.12 -0.04 2.12 2.27 3m4sB1 VAL 89 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 3m4sB1 VAL 89 HG23 0.02 0.01 0.02 -0.04 0.95 0.95 3m4sB1 PHE 90 H 0.13 0.69 -0.03 -0.55 8.34 8.58 3m4sB1 PHE 90 HA -0.03 -0.02 0.39 -0.75 4.62 4.21 3m4sB1 PHE 90 HB2 -0.03 -0.06 0.04 -0.04 3.15 3.05 3m4sB1 PHE 90 HB3 -0.13 0.12 0.08 -0.04 3.06 3.08 3m4sB1 PHE 90 HD2 -0.12 -0.00 -0.09 -0.04 7.28 7.03 3m4sB1 PHE 90 HE2 -0.10 0.03 -0.09 -0.04 7.38 7.18 3m4sB1 PHE 90 HZ 0.19 0.05 -0.08 -0.04 7.32 7.45 3m4sB1 ASN 91 H -0.14 0.72 -0.11 -0.55 8.53 8.46 3m4sB1 ASN 91 HA -0.40 -0.03 0.34 -0.75 4.76 3.93 3m4sB1 ASN 91 HB2 -0.55 0.27 0.16 -0.04 2.88 2.71 3m4sB1 ASN 91 HB3 -0.23 0.05 0.02 -0.04 2.79 2.58 3m4sB1 ASN 91 HD21 -0.11 0.02 -0.06 -0.04 7.03 6.85 3m4sB1 ASN 91 HD22 -0.12 0.01 -0.16 -0.04 7.74 7.43 3m4sB1 GLY 92 H -0.13 0.46 -0.18 -0.55 8.43 8.04 3m4sB1 GLY 92 HA2 -0.06 0.04 0.49 -0.51 4.01 3.97 3m4sB1 GLY 92 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 3m4sB1 ILE 93 H -0.16 0.39 -0.21 -0.55 8.25 7.72 3m4sB1 ILE 93 HA -0.09 0.03 0.52 -0.75 4.18 3.89 3m4sB1 ILE 93 HB -0.22 0.15 0.20 -0.04 1.89 1.97 3m4sB1 ILE 93 HG12 -0.05 -0.02 0.02 -0.04 1.49 1.39 3m4sB1 ILE 93 HG13 -0.06 0.16 0.08 -0.04 1.21 1.35 3m4sB1 ILE 93 HG23 -0.09 -0.03 -0.22 -0.04 0.93 0.54 3m4sB1 ILE 93 HD13 0.00 -0.04 0.00 -0.04 0.88 0.80 3m4sB1 TYR 94 H -0.38 0.58 -0.02 -0.55 8.29 7.92 3m4sB1 TYR 94 HA -0.22 -0.01 0.36 -0.75 4.56 3.93 3m4sB1 TYR 94 HB2 -1.07 -0.06 0.02 -0.04 3.06 1.91 3m4sB1 TYR 94 HB3 -0.43 0.14 0.17 -0.04 2.98 2.82 3m4sB1 TYR 94 HD2 0.07 0.01 -0.14 -0.04 7.15 7.05 3m4sB1 TYR 94 HE2 0.08 0.03 -0.09 -0.04 6.85 6.83 3m4sB1 ALA 95 H 0.05 0.64 -0.09 -0.55 8.40 8.46 3m4sB1 ALA 95 HA 0.11 0.07 0.32 -0.75 4.34 4.09 3m4sB1 ALA 95 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3m4sB1 GLU 96 H -0.05 0.44 -0.23 -0.55 8.60 8.21 3m4sB1 GLU 96 HA -0.03 0.01 0.54 -0.75 4.29 4.04 3m4sB1 GLU 96 HB2 -0.07 0.15 0.24 -0.04 2.09 2.36 3m4sB1 GLU 96 HB3 -0.07 -0.07 -0.01 -0.04 1.99 1.80 3m4sB1 GLU 96 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.28 3m4sB1 GLU 96 HG3 -0.04 0.06 0.11 -0.04 2.34 2.43 3m4sB1 ALA 97 H -0.15 0.50 -0.16 -0.55 8.40 8.04 3m4sB1 ALA 97 HA -0.18 -0.00 0.42 -0.75 4.34 3.82 3m4sB1 ALA 97 HB3 -0.36 -0.01 0.09 -0.04 1.41 1.09 3m4sB1 PHE 98 H -0.11 0.50 -0.09 -0.55 8.34 8.09 3m4sB1 PHE 98 HA -0.09 -0.05 0.43 -0.75 4.62 4.16 3m4sB1 PHE 98 HB2 -0.26 0.07 0.05 -0.04 3.15 2.96 3m4sB1 PHE 98 HB3 -0.08 0.27 -0.01 -0.04 3.06 3.21 3m4sB1 PHE 98 HD2 -0.68 0.00 -0.08 -0.04 7.28 6.48 3m4sB1 PHE 98 HE2 -0.32 -0.02 -0.01 -0.04 7.38 6.99 3m4sB1 PHE 98 HZ -0.04 -0.05 -0.07 -0.04 7.32 7.12 3m4sB1 GLY 99 H 0.01 0.44 -0.25 -0.55 8.43 8.09 3m4sB1 GLY 99 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 3m4sB1 GLY 99 HA3 0.03 -0.08 0.41 -0.51 4.01 3.86 3m4sB1 ASN 100 H 0.06 0.08 0.26 -0.55 8.53 8.38 3m4sB1 ASN 100 HA 0.03 0.16 0.71 -0.75 4.76 4.91 3m4sB1 HIS 101 H 0.17 0.38 0.06 -0.55 8.41 8.47 3m4sB1 HIS 101 HA 0.00 0.04 0.73 -0.75 4.63 4.65 3m4sB1 HIS 101 HB2 0.05 -0.11 0.13 -0.04 3.26 3.29 3m4sB1 HIS 101 HB3 0.15 0.11 0.08 -0.04 3.20 3.50 3m4sB1 HIS 101 HD2 0.02 -0.09 -0.11 -0.04 6.97 6.74 3m4sB1 HIS 101 HE1 -0.02 -0.08 -0.01 -0.04 7.75 7.60 3m4sB1 LYS 102 H -0.51 0.14 0.00 -0.55 8.42 7.50 3m4sB1 LYS 102 HA -0.28 0.20 0.83 -0.75 4.32 4.32 3m4sB1 LYS 102 HB2 -0.14 -0.06 0.12 -0.04 1.87 1.75 3m4sB1 LYS 102 HB3 -0.11 -0.01 0.01 -0.04 1.79 1.64 3m4sB1 LYS 102 HG2 -0.06 0.17 -0.59 -0.04 1.46 0.94 3m4sB1 LYS 102 HG3 -0.05 0.10 -0.27 -0.04 1.46 1.20 3m4sB1 LYS 102 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 3m4sB1 LYS 102 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.51 3m4sB1 LYS 102 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 3m4sB1 LYS 102 HE3 -0.01 0.08 -0.06 -0.04 2.99 2.96 3m4sB1 PRO 103 HA -0.25 0.10 0.39 -0.51 4.44 4.17 3m4sB1 PRO 103 HB2 -0.22 0.06 -0.12 -0.04 2.28 1.95 3m4sB1 PRO 103 HB3 -0.15 -0.10 -0.33 -0.04 2.02 1.41 3m4sB1 PRO 103 HG2 -1.47 -0.06 -0.08 -0.04 2.03 0.37 3m4sB1 PRO 103 HG3 -0.39 0.17 -0.09 -0.04 2.03 1.68 3m4sB1 PRO 103 HD2 -0.64 0.05 0.03 -0.04 3.68 3.08 3m4sB1 PRO 103 HD3 -0.80 0.16 -0.48 -0.04 3.65 2.48 3m4sB1 ALA 104 H -0.06 0.43 0.29 -0.55 8.40 8.51 3m4sB1 ALA 104 HA -0.03 0.05 0.70 -0.75 4.34 4.30 3m4sB1 ALA 104 HB3 -0.01 -0.01 0.22 -0.04 1.41 1.57 3m4sB1 ARG 105 H 0.00 0.23 0.19 -0.55 8.46 8.33 3m4sB1 ARG 105 HA 0.04 0.17 0.77 -0.75 4.34 4.57 3m4sB1 ARG 105 HB2 -0.01 0.15 -0.26 -0.04 1.90 1.73 3m4sB1 ARG 105 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.66 3m4sB1 ARG 105 HG2 0.00 -0.13 -0.43 -0.04 1.67 1.07 3m4sB1 ARG 105 HG3 -0.03 0.03 -0.08 -0.04 1.67 1.56 3m4sB1 ARG 105 HD2 -0.35 -0.06 -0.13 -0.04 3.22 2.64 3m4sB1 ARG 105 HD3 -0.34 0.09 -0.12 -0.04 3.22 2.81 3m4sB1 ALA 106 H 0.06 0.61 0.36 -0.55 8.40 8.88 3m4sB1 ALA 106 HA 0.06 0.14 0.59 -0.75 4.34 4.38 3m4sB1 ALA 106 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 3m4sB1 CYS 107 H 0.11 0.25 0.18 -0.55 8.50 8.49 3m4sB1 CYS 107 HA 0.01 0.00 1.06 -0.75 4.58 4.89 3m4sB1 CYS 107 HB2 0.09 -0.01 0.04 -0.04 2.97 3.05 3m4sB1 CYS 107 HB3 0.17 0.00 -0.07 -0.04 2.97 3.02 3m4sB1 PHE 108 H -0.21 0.59 0.39 -0.55 8.34 8.56 3m4sB1 PHE 108 HA -0.06 0.06 0.46 -0.75 4.62 4.33 3m4sB1 PHE 108 HB2 -0.04 0.03 0.12 -0.04 3.15 3.22 3m4sB1 PHE 108 HB3 -0.03 0.19 -0.11 -0.04 3.06 3.07 3m4sB1 PHE 108 HD2 -0.02 0.06 -0.54 -0.04 7.28 6.74 3m4sB1 PHE 108 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 3m4sB1 PHE 108 HZ -0.01 0.01 -0.14 -0.04 7.32 7.15 3m4sB1 ALA 109 H 0.15 0.19 0.15 -0.55 8.40 8.35 3m4sB1 ALA 109 HA -0.06 0.20 1.01 -0.75 4.34 4.74 3m4sB1 ALA 109 HB3 0.02 0.01 -0.01 -0.04 1.41 1.38 3m4sB1 ALA 110 H -0.03 0.40 0.11 -0.55 8.40 8.34 3m4sB1 ALA 110 HA 0.23 0.07 0.58 -0.75 4.34 4.46 3m4sB1 ALA 110 HB3 0.07 -0.00 -0.08 -0.04 1.41 1.34 3m4sB1 ALA 111 H 0.06 0.11 0.14 -0.55 8.40 8.16 3m4sB1 ALA 111 HA 0.02 0.11 0.64 -0.75 4.34 4.35 3m4sB1 ALA 111 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 3m4sB1 ALA 112 H 0.03 0.18 0.01 -0.55 8.40 8.07 3m4sB1 ALA 112 HA -0.00 0.16 0.42 -0.75 4.34 4.16 3m4sB1 ALA 112 HB3 0.01 0.03 -0.07 -0.04 1.41 1.33 3m4sB1 LEU 113 H 0.00 0.25 0.08 -0.55 8.37 8.16 3m4sB1 LEU 113 HA 0.01 0.20 0.77 -0.75 4.35 4.57 3m4sB1 LEU 113 HB2 -0.00 0.24 -0.11 -0.04 1.64 1.73 3m4sB1 LEU 113 HB3 0.01 0.03 -0.16 -0.04 1.64 1.48 3m4sB1 LEU 113 HG -0.03 -0.04 -0.49 -0.04 1.64 1.03 3m4sB1 LEU 113 HD13 -0.06 0.03 -0.63 -0.04 0.93 0.23 3m4sB1 LEU 113 HD23 -0.04 0.02 -0.24 -0.04 0.89 0.59 3m4sB1 PRO 114 HA 0.02 0.00 0.35 -0.51 4.44 4.31 3m4sB1 PRO 114 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 3m4sB1 PRO 114 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 3m4sB1 PRO 114 HG2 -0.03 0.08 0.02 -0.04 2.03 2.06 3m4sB1 PRO 114 HG3 -0.02 0.07 0.05 -0.04 2.03 2.08 3m4sB1 PRO 114 HD2 0.01 0.09 0.11 -0.04 3.68 3.85 3m4sB1 PRO 114 HD3 0.01 0.18 0.13 -0.04 3.65 3.93 3m4sB1 LYS 115 H 0.05 0.14 0.17 -0.55 8.42 8.23 3m4sB1 LYS 115 HA 0.10 0.05 0.34 -0.75 4.32 4.05 3m4sB1 LYS 115 HB2 0.29 0.10 -0.14 -0.04 1.87 2.09 3m4sB1 LYS 115 HB3 0.27 0.02 0.15 -0.04 1.79 2.18 3m4sB1 LYS 115 HG2 0.06 -0.00 0.01 -0.04 1.46 1.48 3m4sB1 LYS 115 HG3 0.04 -0.01 -0.23 -0.04 1.46 1.22 3m4sB1 LYS 115 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 3m4sB1 LYS 115 HD3 0.04 0.02 0.00 -0.04 1.68 1.71 3m4sB1 LYS 115 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3m4sB1 LYS 115 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3m4sB1 GLY 116 H 0.05 0.32 -0.18 -0.55 8.43 8.07 3m4sB1 GLY 116 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 3m4sB1 GLY 116 HA3 -0.04 0.04 0.47 -0.51 4.01 3.98 3m4sB1 ALA 117 H 0.10 0.43 -0.41 -0.55 8.40 7.97 3m4sB1 ALA 117 HA -0.23 -0.01 0.38 -0.75 4.34 3.74 3m4sB1 ALA 117 HB3 0.21 -0.00 -0.00 -0.04 1.41 1.57 3m4sB1 LEU 118 H -0.09 0.10 0.17 -0.55 8.37 8.00 3m4sB1 LEU 118 HA -0.06 0.18 0.77 -0.75 4.35 4.49 3m4sB1 LEU 118 HB2 -0.04 -0.02 -0.03 -0.04 1.64 1.51 3m4sB1 LEU 118 HB3 -0.04 -0.10 0.10 -0.04 1.64 1.56 3m4sB1 LEU 118 HG -0.15 0.07 -0.04 -0.04 1.64 1.47 3m4sB1 LEU 118 HD13 -0.05 0.01 -0.24 -0.04 0.93 0.61 3m4sB1 LEU 118 HD23 -0.09 0.05 -0.10 -0.04 0.89 0.71 3m4sB1 VAL 119 H 0.00 0.15 -0.03 -0.55 8.24 7.82 3m4sB1 VAL 119 HA -0.14 0.34 0.72 -0.75 4.13 4.30 3m4sB1 VAL 119 HB -0.09 0.01 -0.08 -0.04 2.12 1.93 3m4sB1 VAL 119 HG13 0.08 -0.04 -0.17 -0.04 0.97 0.80 3m4sB1 VAL 119 HG23 -0.15 0.02 -0.17 -0.04 0.95 0.60 3m4sB1 GLU 120 H -0.15 0.61 0.32 -0.55 8.60 8.84 3m4sB1 GLU 120 HA 0.02 0.47 0.90 -0.75 4.29 4.93 3m4sB1 GLU 120 HB2 -0.02 -0.06 -0.19 -0.04 2.09 1.78 3m4sB1 GLU 120 HB3 -0.07 -0.07 0.01 -0.04 1.99 1.82 3m4sB1 GLU 120 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.08 3m4sB1 GLU 120 HG3 0.02 0.13 -0.35 -0.04 2.34 2.10 3m4sB1 VAL 121 H 0.06 0.46 0.30 -0.55 8.24 8.50 3m4sB1 VAL 121 HA 0.07 0.38 1.12 -0.75 4.13 4.94 3m4sB1 VAL 121 HB 0.15 -0.03 0.09 -0.04 2.12 2.30 3m4sB1 VAL 121 HG13 0.26 0.01 -0.13 -0.04 0.97 1.08 3m4sB1 VAL 121 HG23 0.31 -0.04 -0.15 -0.04 0.95 1.03 3m4sB1 GLU 122 H 0.09 0.45 0.38 -0.55 8.60 8.97 3m4sB1 GLU 122 HA 0.09 0.39 0.86 -0.75 4.29 4.88 3m4sB1 GLU 122 HB2 0.09 0.22 0.08 -0.04 2.09 2.44 3m4sB1 GLU 122 HB3 0.07 -0.12 -0.08 -0.04 1.99 1.83 3m4sB1 GLU 122 HG2 0.07 -0.01 0.08 -0.04 2.34 2.44 3m4sB1 GLU 122 HG3 0.09 -0.11 -0.05 -0.04 2.34 2.24 3m4sB1 CYS 123 H 0.10 0.43 0.30 -0.55 8.50 8.78 3m4sB1 CYS 123 HA 0.10 0.11 0.49 -0.75 4.58 4.53 3m4sB1 CYS 123 HB2 0.12 0.13 0.22 -0.04 2.97 3.41 3m4sB1 CYS 123 HB3 0.17 0.02 -0.01 -0.04 2.97 3.11 3m4sB1 ILE 124 H 0.04 0.64 0.45 -0.55 8.25 8.83 3m4sB1 ILE 124 HA -0.13 0.31 1.02 -0.75 4.18 4.63 3m4sB1 ILE 124 HB -0.06 -0.08 0.16 -0.04 1.89 1.87 3m4sB1 ILE 124 HG12 -0.12 0.01 0.02 -0.04 1.49 1.37 3m4sB1 ILE 124 HG13 0.04 0.00 -0.20 -0.04 1.21 1.01 3m4sB1 ILE 124 HG23 -0.43 0.01 -0.03 -0.04 0.93 0.43 3m4sB1 ILE 124 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.83 3m4sB1 ALA 125 H -0.15 0.63 0.43 -0.55 8.40 8.76 3m4sB1 ALA 125 HA -0.01 0.05 1.05 -0.75 4.34 4.68 3m4sB1 ALA 125 HB3 0.01 0.00 -0.17 -0.04 1.41 1.20 3m4sB1 THR 126 H -0.02 0.66 0.36 -0.55 8.28 8.73 3m4sB1 THR 126 HA -0.04 0.22 1.07 -0.75 4.39 4.89 3m4sB1 THR 126 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 3m4sB1 THR 126 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 3m4sB1 LEU 127 H -0.01 0.56 0.13 -0.55 8.37 8.51 3m4sB1 LEU 127 HA -0.01 0.19 0.43 -0.75 4.35 4.21 3m4sB1 LEU 127 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 3m4sB1 LEU 127 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 3m4sB1 LEU 127 HG 0.01 -0.05 -0.36 -0.04 1.64 1.20 3m4sB1 LEU 127 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3m4sB1 LEU 127 HD23 0.01 0.03 -0.27 -0.04 0.89 0.61