============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 34.967 220.453 1.793 -99.200 -91.000 TRP 4 1.040 32.703 219.033 -2.440 -99.200 -91.000 TRP6 4 1.020 31.572 218.997 -4.505 -99.200 -91.000 TYR 11 0.840 26.363 215.476 -4.416 -99.200 -91.000 TYR 14 0.840 30.183 216.000 -0.530 -99.200 -91.000 PHE 30 1.000 19.792 196.930 14.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wssR1 VAL 1 HA -0.20 -0.18 0.25 -0.75 4.13 3.24 2wssR1 VAL 1 HB -0.09 0.05 0.02 -0.04 2.12 2.07 2wssR1 VAL 1 HG13 -0.13 -0.02 -0.00 -0.04 0.97 0.77 2wssR1 VAL 1 HG23 -0.06 0.00 0.06 -0.04 0.95 0.92 2wssR1 ALA 2 H -0.53 -0.10 0.12 -0.55 8.40 7.34 2wssR1 ALA 2 HA -0.19 0.34 0.88 -0.75 4.34 4.61 2wssR1 ALA 2 HB3 -0.59 -0.02 0.09 -0.04 1.41 0.85 2wssR1 TYR 3 H -0.17 0.18 0.12 -0.55 8.29 7.87 2wssR1 TYR 3 HA -0.10 0.20 0.31 -0.75 4.56 4.21 2wssR1 TYR 3 HB2 0.00 0.06 0.13 -0.04 3.06 3.22 2wssR1 TYR 3 HB3 -0.03 -0.01 0.10 -0.04 2.98 3.01 2wssR1 TYR 3 HD2 0.10 -0.00 0.08 -0.04 7.15 7.29 2wssR1 TYR 3 HE2 0.18 0.01 -0.01 -0.04 6.85 6.99 2wssR1 TRP 4 H -0.93 -0.27 -0.48 -0.55 7.97 5.74 2wssR1 TRP 4 HA -0.12 0.24 0.72 -0.75 4.62 4.71 2wssR1 TRP 4 HB2 -0.12 0.01 0.01 -0.04 3.23 3.09 2wssR1 TRP 4 HB3 -0.39 0.10 -0.01 -0.04 3.23 2.89 2wssR1 TRP 4 HD1 -0.97 0.08 -0.17 -0.04 7.22 6.12 2wssR1 TRP 4 HE1 0.06 0.05 -0.02 -0.04 10.20 10.24 2wssR1 TRP 4 HE3 -0.00 0.14 -0.41 -0.04 7.59 7.28 2wssR1 TRP 4 HZ2 -0.09 0.05 -0.00 -0.04 7.44 7.36 2wssR1 TRP 4 HZ3 0.03 0.00 -0.02 -0.04 7.13 7.11 2wssR1 TRP 4 HH2 0.06 0.00 0.02 -0.04 7.19 7.23 2wssR1 ARG 5 H -0.84 -0.21 -0.06 -0.55 8.46 6.79 2wssR1 ARG 5 HA 0.12 0.10 0.60 -0.75 4.34 4.41 2wssR1 ARG 5 HB2 -0.52 -0.25 0.22 -0.04 1.90 1.32 2wssR1 ARG 5 HB3 -0.16 -0.27 0.30 -0.04 1.80 1.62 2wssR1 ARG 5 HG2 -0.70 0.00 0.06 -0.04 1.67 0.99 2wssR1 ARG 5 HG3 -0.38 0.07 0.09 -0.04 1.67 1.41 2wssR1 ARG 5 HD2 0.01 0.04 0.04 -0.04 3.22 3.28 2wssR1 ARG 5 HD3 0.16 -0.03 0.04 -0.04 3.22 3.35 2wssR1 GLN 6 H -0.07 0.14 0.08 -0.55 8.47 8.07 2wssR1 GLN 6 HA -0.04 0.06 0.37 -0.75 4.36 4.00 2wssR1 GLN 6 HB2 -0.07 0.02 -0.27 -0.04 2.15 1.79 2wssR1 GLN 6 HB3 -0.02 0.27 0.12 -0.04 2.02 2.35 2wssR1 GLN 6 HG2 -0.01 0.01 -0.08 -0.04 2.40 2.28 2wssR1 GLN 6 HG3 -0.01 0.02 -0.20 -0.04 2.39 2.16 2wssR1 GLN 6 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 2wssR1 GLN 6 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2wssR1 ALA 7 H 0.02 0.72 -0.12 -0.55 8.40 8.48 2wssR1 ALA 7 HA 0.02 0.11 0.42 -0.75 4.34 4.13 2wssR1 ALA 7 HB3 0.03 0.01 0.02 -0.04 1.41 1.44 2wssR1 GLY 8 H 0.05 -0.09 -0.31 -0.55 8.43 7.54 2wssR1 GLY 8 HA2 0.05 -0.03 0.17 -0.51 4.01 3.69 2wssR1 GLY 8 HA3 0.04 0.25 0.84 -0.51 4.01 4.63 2wssR1 LEU 9 H 0.13 0.05 0.04 -0.55 8.37 8.04 2wssR1 LEU 9 HA 0.08 0.17 0.89 -0.75 4.35 4.73 2wssR1 LEU 9 HB2 0.10 0.01 -0.09 -0.04 1.64 1.62 2wssR1 LEU 9 HB3 0.23 0.14 0.14 -0.04 1.64 2.11 2wssR1 LEU 9 HG 0.05 -0.05 -0.15 -0.04 1.64 1.45 2wssR1 LEU 9 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2wssR1 LEU 9 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 2wssR1 SER 10 H 0.08 0.19 0.11 -0.55 8.46 8.28 2wssR1 SER 10 HA 0.17 0.09 0.32 -0.75 4.49 4.32 2wssR1 SER 10 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 2wssR1 SER 10 HB3 0.07 0.13 0.10 -0.04 3.93 4.19 2wssR1 TYR 11 H 0.21 0.20 0.17 -0.55 8.29 8.32 2wssR1 TYR 11 HA -0.53 0.08 0.38 -0.75 4.56 3.73 2wssR1 TYR 11 HB2 -0.05 0.05 0.15 -0.04 3.06 3.17 2wssR1 TYR 11 HB3 -0.07 -0.01 0.09 -0.04 2.98 2.95 2wssR1 TYR 11 HD2 -0.18 0.01 -0.21 -0.04 7.15 6.74 2wssR1 TYR 11 HE2 -0.23 0.04 -0.00 -0.04 6.85 6.62 2wssR1 ILE 12 H 0.11 0.04 -0.38 -0.55 8.25 7.47 2wssR1 ILE 12 HA 0.10 0.07 0.32 -0.75 4.18 3.91 2wssR1 ILE 12 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 2wssR1 ILE 12 HG12 0.07 -0.17 0.02 -0.04 1.49 1.36 2wssR1 ILE 12 HG13 0.04 0.06 0.03 -0.04 1.21 1.30 2wssR1 ILE 12 HG23 0.02 0.03 -0.04 -0.04 0.93 0.89 2wssR1 ILE 12 HD13 0.04 0.03 0.01 -0.04 0.88 0.92 2wssR1 ARG 13 H -0.02 0.15 -0.12 -0.55 8.46 7.91 2wssR1 ARG 13 HA -0.05 0.00 0.26 -0.75 4.34 3.80 2wssR1 ARG 13 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 2wssR1 ARG 13 HB3 -0.04 0.09 -0.02 -0.04 1.80 1.79 2wssR1 ARG 13 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 2wssR1 ARG 13 HG3 -0.07 -0.00 -0.09 -0.04 1.67 1.47 2wssR1 ARG 13 HD2 -0.04 -0.05 0.07 -0.04 3.22 3.16 2wssR1 ARG 13 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 2wssR1 TYR 14 H -0.22 0.24 -0.43 -0.55 8.29 7.33 2wssR1 TYR 14 HA -0.45 0.02 0.44 -0.75 4.56 3.81 2wssR1 TYR 14 HB2 -1.26 -0.04 0.05 -0.04 3.06 1.77 2wssR1 TYR 14 HB3 -1.21 0.15 0.27 -0.04 2.98 2.16 2wssR1 TYR 14 HD2 -1.95 0.02 -0.33 -0.04 7.15 4.84 2wssR1 TYR 14 HE2 -0.29 -0.01 -0.07 -0.04 6.85 6.44 2wssR1 SER 15 H -0.43 0.54 0.14 -0.55 8.46 8.16 2wssR1 SER 15 HA -0.01 -0.04 0.35 -0.75 4.49 4.03 2wssR1 SER 15 HB2 0.11 -0.07 0.11 -0.04 3.95 4.06 2wssR1 SER 15 HB3 0.03 0.12 0.15 -0.04 3.93 4.19 2wssR1 GLN 16 H -0.08 0.50 -0.57 -0.55 8.47 7.78 2wssR1 GLN 16 HA -0.03 -0.02 0.39 -0.75 4.36 3.94 2wssR1 GLN 16 HB2 -0.04 0.02 -0.03 -0.04 2.15 2.06 2wssR1 GLN 16 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 2wssR1 GLN 16 HG2 -0.02 -0.00 -0.05 -0.04 2.40 2.28 2wssR1 GLN 16 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.30 2wssR1 GLN 16 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2wssR1 GLN 16 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 2wssR1 ILE 17 H -0.12 0.66 0.19 -0.55 8.25 8.44 2wssR1 ILE 17 HA -0.07 -0.03 0.25 -0.75 4.18 3.57 2wssR1 ILE 17 HB -0.17 0.02 -0.01 -0.04 1.89 1.68 2wssR1 ILE 17 HG12 -0.15 0.60 0.33 -0.04 1.49 2.22 2wssR1 ILE 17 HG13 -0.14 -0.08 0.03 -0.04 1.21 0.99 2wssR1 ILE 17 HG23 -0.07 -0.01 0.06 -0.04 0.93 0.87 2wssR1 ILE 17 HD13 -0.06 -0.06 0.05 -0.04 0.88 0.77 2wssR1 CYS 18 H -0.13 0.39 -0.69 -0.55 8.50 7.51 2wssR1 CYS 18 HA -0.10 0.01 0.43 -0.75 4.58 4.16 2wssR1 CYS 18 HB2 -0.03 0.23 0.20 -0.04 2.97 3.33 2wssR1 CYS 18 HB3 -0.02 -0.08 0.02 -0.04 2.97 2.84 2wssR1 ALA 19 H -0.03 0.46 0.14 -0.55 8.40 8.42 2wssR1 ALA 19 HA -0.01 -0.05 0.48 -0.75 4.34 4.00 2wssR1 ALA 19 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 2wssR1 LYS 20 H -0.04 0.32 -0.51 -0.55 8.42 7.64 2wssR1 LYS 20 HA -0.02 -0.02 0.20 -0.75 4.32 3.73 2wssR1 LYS 20 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.78 2wssR1 LYS 20 HB3 -0.04 0.24 0.08 -0.04 1.79 2.03 2wssR1 LYS 20 HG2 -0.02 0.01 0.16 -0.04 1.46 1.57 2wssR1 LYS 20 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.46 2wssR1 LYS 20 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2wssR1 LYS 20 HD3 -0.03 0.02 0.02 -0.04 1.68 1.66 2wssR1 LYS 20 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 2wssR1 LYS 20 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 2wssR1 ALA 21 H -0.03 0.47 -0.77 -0.55 8.40 7.53 2wssR1 ALA 21 HA -0.01 0.14 0.99 -0.75 4.34 4.71 2wssR1 ALA 21 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2wssR1 VAL 22 H -0.01 0.27 0.21 -0.55 8.24 8.15 2wssR1 VAL 22 HA -0.00 0.08 0.52 -0.75 4.13 3.97 2wssR1 VAL 22 HB -0.00 0.01 0.08 -0.04 2.12 2.17 2wssR1 VAL 22 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.96 2wssR1 VAL 22 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2wssR1 ARG 23 H -0.00 0.55 -0.01 -0.55 8.46 8.45 2wssR1 ARG 23 HA 0.01 0.06 0.43 -0.75 4.34 4.09 2wssR1 ARG 23 HB2 -0.00 0.05 -0.04 -0.04 1.90 1.87 2wssR1 ARG 23 HB3 0.00 0.02 -0.12 -0.04 1.80 1.67 2wssR1 ARG 23 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.55 2wssR1 ARG 23 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.55 2wssR1 ARG 23 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 2wssR1 ARG 23 HD3 0.00 0.30 -0.02 -0.04 3.22 3.47 2wssR1 ASP 24 H -0.00 0.10 -0.51 -0.55 8.40 7.44 2wssR1 ASP 24 HA 0.00 0.04 0.47 -0.75 4.63 4.38 2wssR1 ASP 24 HB2 -0.01 0.10 0.14 -0.04 2.71 2.91 2wssR1 ASP 24 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.70 2wssR1 ALA 25 H 0.00 0.18 -0.71 -0.55 8.40 7.32 2wssR1 ALA 25 HA 0.00 0.08 0.68 -0.75 4.34 4.34 2wssR1 ALA 25 HB3 -0.00 -0.02 0.19 -0.04 1.41 1.54 2wssR1 LEU 26 H 0.01 0.43 -0.23 -0.55 8.37 8.04 2wssR1 LEU 26 HA 0.02 0.04 0.64 -0.75 4.35 4.29 2wssR1 LEU 26 HB2 0.03 0.09 0.02 -0.04 1.64 1.74 2wssR1 LEU 26 HB3 0.06 0.03 0.28 -0.04 1.64 1.97 2wssR1 LEU 26 HG 0.02 0.18 -0.55 -0.04 1.64 1.25 2wssR1 LEU 26 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 2wssR1 LEU 26 HD23 0.02 -0.02 0.13 -0.04 0.89 0.98 2wssR1 LYS 27 H 0.07 0.14 0.14 -0.55 8.42 8.22 2wssR1 LYS 27 HA 0.03 0.31 0.94 -0.75 4.32 4.85 2wssR1 LYS 27 HB2 0.04 -0.15 0.25 -0.04 1.87 1.96 2wssR1 LYS 27 HB3 0.04 0.13 -0.02 -0.04 1.79 1.89 2wssR1 LYS 27 HG2 0.09 0.11 0.07 -0.04 1.46 1.68 2wssR1 LYS 27 HG3 0.11 -0.36 0.04 -0.04 1.46 1.21 2wssR1 LYS 27 HD2 0.06 -0.02 0.08 -0.04 1.69 1.76 2wssR1 LYS 27 HD3 0.05 0.10 0.02 -0.04 1.68 1.81 2wssR1 LYS 27 HE2 0.12 0.07 0.01 -0.04 2.99 3.15 2wssR1 LYS 27 HE3 0.19 -0.11 0.04 -0.04 2.99 3.06 2wssR1 THR 28 H 0.04 0.11 0.16 -0.55 8.28 8.04 2wssR1 THR 28 HA 0.01 0.23 0.65 -0.75 4.39 4.53 2wssR1 THR 28 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2wssR1 THR 28 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2wssR1 GLU 29 H 0.06 0.02 0.04 -0.55 8.60 8.18 2wssR1 GLU 29 HA -0.09 0.15 0.52 -0.75 4.29 4.11 2wssR1 GLU 29 HB2 0.05 0.00 0.10 -0.04 2.09 2.21 2wssR1 GLU 29 HB3 0.23 -0.01 0.06 -0.04 1.99 2.23 2wssR1 GLU 29 HG2 -0.42 0.01 -0.05 -0.04 2.34 1.84 2wssR1 GLU 29 HG3 -0.08 0.02 0.07 -0.04 2.34 2.31 2wssR1 PHE 30 H 0.18 0.07 -0.34 -0.55 8.34 7.69 2wssR1 PHE 30 HA -0.00 0.10 0.74 -0.75 4.62 4.70 2wssR1 PHE 30 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 2wssR1 PHE 30 HB3 -0.00 0.04 0.02 -0.04 3.06 3.07 2wssR1 PHE 30 HD2 -0.00 -0.09 -0.13 -0.04 7.28 7.02 2wssR1 PHE 30 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2wssR1 PHE 30 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2wssR1 LYS 31 H 0.02 -0.22 0.12 -0.55 8.42 7.78 2wssR1 LYS 31 HA 0.05 0.09 0.49 -0.75 4.32 4.20 2wssR1 LYS 31 HB2 0.05 0.36 0.04 -0.04 1.87 2.27 2wssR1 LYS 31 HB3 0.02 -0.02 -0.15 -0.04 1.79 1.60 2wssR1 LYS 31 HG2 0.01 0.06 -0.04 -0.04 1.46 1.46 2wssR1 LYS 31 HG3 0.01 -0.14 -0.05 -0.04 1.46 1.23 2wssR1 LYS 31 HD2 0.02 -0.19 0.11 -0.04 1.69 1.59 2wssR1 LYS 31 HD3 0.02 0.16 0.04 -0.04 1.68 1.87 2wssR1 LYS 31 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2wssR1 LYS 31 HE3 0.01 -0.11 -0.05 -0.04 2.99 2.81 2wssR1 ALA 32 H -0.02 -0.01 0.14 -0.55 8.40 7.96 2wssR1 ALA 32 HA -0.01 0.14 0.38 -0.75 4.34 4.09 2wssR1 ALA 32 HB3 -0.04 0.05 0.13 -0.04 1.41 1.51 2wssR1 ASN 33 H 0.02 -0.06 -0.71 -0.55 8.53 7.24 2wssR1 ASN 33 HA 0.01 0.24 0.95 -0.75 4.76 5.21 2wssR1 ASN 33 HB2 0.04 -0.01 -0.05 -0.04 2.88 2.81 2wssR1 ASN 33 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 2wssR1 ASN 33 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2wssR1 ASN 33 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2wssR1 ALA 34 H 0.02 0.26 -0.01 -0.55 8.40 8.12 2wssR1 ALA 34 HA 0.01 0.13 0.61 -0.75 4.34 4.34 2wssR1 ALA 34 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2wssR1 MET 35 H 0.01 0.14 0.03 -0.55 8.47 8.11 2wssR1 MET 35 HA 0.00 0.15 0.65 -0.75 4.52 4.56 2wssR1 MET 35 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.07 2wssR1 MET 35 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 2wssR1 MET 35 HG2 0.00 0.01 -0.00 -0.04 2.63 2.60 2wssR1 MET 35 HG3 0.01 0.13 0.20 -0.04 2.56 2.86 2wssR1 MET 35 HE3 -0.00 -0.05 0.01 -0.04 2.10 2.02 2wssR1 LYS 36 H 0.00 -0.05 -0.23 -0.55 8.42 7.59 2wssR1 LYS 36 HA 0.00 0.01 0.32 -0.75 4.32 3.90 2wssR1 LYS 36 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 2wssR1 LYS 36 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 2wssR1 LYS 36 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 2wssR1 LYS 36 HG3 -0.00 0.02 0.08 -0.04 1.46 1.51 2wssR1 LYS 36 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2wssR1 LYS 36 HD3 -0.00 0.05 0.11 -0.04 1.68 1.79 2wssR1 LYS 36 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2wssR1 LYS 36 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2wssR1 THR 37 H 0.01 0.17 -0.36 -0.55 8.28 7.55 2wssR1 THR 37 HA 0.00 -0.00 0.48 -0.75 4.39 4.11 2wssR1 THR 37 HB 0.01 0.03 0.04 -0.04 4.32 4.35 2wssR1 THR 37 HG23 0.01 -0.05 0.08 -0.04 1.22 1.21 2wssR1 SER 38 H 0.00 -0.04 0.08 -0.55 8.46 7.96 2wssR1 SER 38 HA 0.00 -0.11 0.40 -0.75 4.49 4.03 2wssR1 SER 38 HB2 -0.00 -0.13 0.05 -0.04 3.95 3.83 2wssR1 SER 38 HB3 0.00 -0.08 -0.23 -0.04 3.93 3.58 2wssR1 GLY 39 H -0.00 0.08 0.11 -0.55 8.43 8.07 2wssR1 GLY 39 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 2wssR1 GLY 39 HA3 -0.00 0.27 0.74 -0.51 4.01 4.51 2wssR1 SER 40 H -0.00 0.22 0.06 -0.55 8.46 8.19 2wssR1 SER 40 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2wssR1 SER 40 HB2 -0.00 0.02 0.18 -0.04 3.95 4.11 2wssR1 SER 40 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2wssR1 THR 41 H -0.00 0.24 -0.32 -0.55 8.28 7.65 2wssR1 THR 41 HA -0.00 0.09 0.22 -0.75 4.39 3.95 2wssR1 THR 41 HB 0.00 0.00 0.01 -0.04 4.32 4.29 2wssR1 THR 41 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 2wssR1 ILE 42 H 0.00 0.08 -1.12 -0.55 8.25 6.67 2wssR1 ILE 42 HA 0.00 0.13 0.83 -0.75 4.18 4.38 2wssR1 ILE 42 HB 0.00 0.01 -0.04 -0.04 1.89 1.82 2wssR1 ILE 42 HG12 0.00 -0.08 -0.13 -0.04 1.49 1.25 2wssR1 ILE 42 HG13 0.00 0.00 -0.03 -0.04 1.21 1.14 2wssR1 ILE 42 HG23 0.00 0.07 0.12 -0.04 0.93 1.08 2wssR1 ILE 42 HD13 0.00 0.01 -0.27 -0.04 0.88 0.58 2wssR1 LYS 43 H 0.00 0.10 0.18 -0.55 8.42 8.14 2wssR1 LYS 43 HA 0.00 0.25 0.85 -0.75 4.32 4.67 2wssR1 LYS 43 HB2 0.00 0.04 -0.00 -0.04 1.87 1.87 2wssR1 LYS 43 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 2wssR1 LYS 43 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 2wssR1 LYS 43 HG3 0.00 0.00 0.12 -0.04 1.46 1.54 2wssR1 LYS 43 HD2 0.00 0.08 -0.06 -0.04 1.69 1.68 2wssR1 LYS 43 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2wssR1 LYS 43 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2wssR1 LYS 43 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 2wssR1 ILE 44 H 0.00 0.17 0.02 -0.55 8.25 7.90 2wssR1 ILE 44 HA 0.00 0.22 0.91 -0.75 4.18 4.56 2wssR1 ILE 44 HB 0.00 -0.01 0.20 -0.04 1.89 2.04 2wssR1 ILE 44 HG12 0.00 -0.08 -0.19 -0.04 1.49 1.18 2wssR1 ILE 44 HG13 0.00 0.02 -0.05 -0.04 1.21 1.15 2wssR1 ILE 44 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 2wssR1 ILE 44 HD13 0.00 0.08 -0.26 -0.04 0.88 0.66 2wssR1 VAL 45 H 0.00 0.20 -0.02 -0.55 8.24 7.87 2wssR1 VAL 45 HA 0.00 0.08 0.53 -0.75 4.13 3.98 2wssR1 VAL 45 HB 0.00 0.04 0.11 -0.04 2.12 2.23 2wssR1 VAL 45 HG13 0.00 -0.05 -0.18 -0.04 0.97 0.70 2wssR1 VAL 45 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2wssR1 LYS 46 H 0.00 0.16 0.21 -0.55 8.42 8.24 2wssR1 LYS 46 HA 0.00 0.19 0.69 -0.75 4.32 4.45 2wssR1 LYS 46 HB2 0.00 0.01 0.19 -0.04 1.87 2.03 2wssR1 LYS 46 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 2wssR1 LYS 46 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 2wssR1 LYS 46 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2wssR1 LYS 46 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2wssR1 LYS 46 HD3 0.00 0.02 -0.24 -0.04 1.68 1.43 2wssR1 LYS 46 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 2wssR1 LYS 46 HE3 0.00 -0.01 0.08 -0.04 2.99 3.02 2wssR1 VAL 47 H 0.00 0.04 -0.02 -0.55 8.24 7.72 2wssR1 VAL 47 HA 0.00 0.08 0.12 -0.75 4.13 3.57 2wssR1 VAL 47 HB 0.00 0.03 0.02 -0.04 2.12 2.14 2wssR1 VAL 47 HG13 0.00 0.02 0.04 -0.04 0.97 0.98 2wssR1 VAL 47 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95