============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 13 0.900 4.651 -17.922 26.998 -99.200 -91.000 TYR 15 0.840 3.519 -19.542 15.484 -99.200 -91.000 HIS 19 0.900 2.648 -25.103 8.273 -99.200 -91.000 PHE 25 1.000 5.637 -14.345 18.153 -99.200 -91.000 TRP 40 1.040 -3.265 -20.992 13.019 -99.200 -91.000 TRP6 40 1.020 -1.396 -21.159 14.510 -99.200 -91.000 TRP 41 1.040 -6.081 -13.598 15.309 -99.200 -91.000 TRP6 41 1.020 -6.339 -12.792 17.551 -99.200 -91.000 PHE 53 1.000 0.635 -15.947 7.720 -99.200 -91.000 PHE 56 1.000 -6.154 -17.732 19.868 -99.200 -91.000 PHE 58 1.000 1.767 -19.598 21.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h92A22 GLY 1 HA2 0.00 -0.07 0.12 -0.51 4.01 3.55 1h92A22 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.61 1h92A22 SER 2 H -0.00 0.07 0.04 -0.55 8.46 8.02 1h92A22 SER 2 HA -0.00 0.02 0.36 -0.75 4.49 4.11 1h92A22 SER 2 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 1h92A22 SER 2 HB3 -0.00 0.11 -0.06 -0.04 3.93 3.93 1h92A22 PRO 3 HA -0.00 0.02 0.34 -0.51 4.44 4.29 1h92A22 PRO 3 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1h92A22 PRO 3 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 1h92A22 PRO 3 HG2 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1h92A22 PRO 3 HG3 -0.00 0.14 0.13 -0.04 2.03 2.25 1h92A22 PRO 3 HD2 -0.00 0.02 0.12 -0.04 3.68 3.78 1h92A22 PRO 3 HD3 0.00 0.15 0.03 -0.04 3.65 3.80 1h92A22 LEU 4 H -0.01 0.09 0.15 -0.55 8.37 8.06 1h92A22 LEU 4 HA -0.01 0.11 0.36 -0.75 4.35 4.05 1h92A22 LEU 4 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.62 1h92A22 LEU 4 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 1h92A22 LEU 4 HG -0.01 -0.01 0.12 -0.04 1.64 1.71 1h92A22 LEU 4 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1h92A22 LEU 4 HD23 -0.00 0.04 0.00 -0.04 0.89 0.89 1h92A22 GLN 5 H -0.01 0.05 -0.21 -0.55 8.47 7.76 1h92A22 GLN 5 HA -0.02 0.22 0.90 -0.75 4.36 4.72 1h92A22 GLN 5 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1h92A22 GLN 5 HB3 -0.02 -0.06 -0.00 -0.04 2.02 1.89 1h92A22 GLN 5 HG2 -0.01 0.10 -0.11 -0.04 2.40 2.34 1h92A22 GLN 5 HG3 -0.01 -0.08 -0.41 -0.04 2.39 1.86 1h92A22 GLN 5 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 1h92A22 GLN 5 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 1h92A22 ASP 6 H -0.02 0.19 0.13 -0.55 8.40 8.15 1h92A22 ASP 6 HA -0.02 0.16 0.41 -0.75 4.63 4.42 1h92A22 ASP 6 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.70 1h92A22 ASP 6 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 1h92A22 ASN 7 H -0.03 -0.00 -0.29 -0.55 8.53 7.66 1h92A22 ASN 7 HA -0.06 0.18 0.52 -0.75 4.76 4.64 1h92A22 ASN 7 HB2 -0.04 -0.08 -0.03 -0.04 2.88 2.69 1h92A22 ASN 7 HB3 -0.05 0.10 0.10 -0.04 2.79 2.89 1h92A22 ASN 7 HD21 -0.10 0.07 -0.03 -0.04 7.03 6.93 1h92A22 ASN 7 HD22 -0.08 -0.03 -0.05 -0.04 7.74 7.54 1h92A22 LEU 8 H -0.02 0.41 -0.66 -0.55 8.37 7.56 1h92A22 LEU 8 HA -0.02 0.10 0.70 -0.75 4.35 4.38 1h92A22 LEU 8 HB2 -0.02 -0.17 0.12 -0.04 1.64 1.53 1h92A22 LEU 8 HB3 -0.01 0.13 0.17 -0.04 1.64 1.89 1h92A22 LEU 8 HG -0.01 -0.11 0.03 -0.04 1.64 1.51 1h92A22 LEU 8 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 1h92A22 LEU 8 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1h92A22 VAL 9 H -0.02 0.58 0.44 -0.55 8.24 8.69 1h92A22 VAL 9 HA 0.00 0.13 0.85 -0.75 4.13 4.36 1h92A22 VAL 9 HB 0.03 -0.03 -0.04 -0.04 2.12 2.05 1h92A22 VAL 9 HG13 0.03 0.00 -0.53 -0.04 0.97 0.43 1h92A22 VAL 9 HG23 -0.01 0.06 -0.18 -0.04 0.95 0.77 1h92A22 ILE 10 H 0.00 0.34 0.24 -0.55 8.25 8.29 1h92A22 ILE 10 HA -0.04 0.18 0.84 -0.75 4.18 4.41 1h92A22 ILE 10 HB 0.00 -0.00 0.02 -0.04 1.89 1.87 1h92A22 ILE 10 HG12 -0.00 -0.04 -0.07 -0.04 1.49 1.34 1h92A22 ILE 10 HG13 -0.00 0.04 -0.05 -0.04 1.21 1.15 1h92A22 ILE 10 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1h92A22 ILE 10 HD13 -0.01 0.07 -0.31 -0.04 0.88 0.59 1h92A22 ALA 11 H -0.05 0.49 0.00 -0.55 8.40 8.29 1h92A22 ALA 11 HA 0.02 0.25 0.64 -0.75 4.34 4.50 1h92A22 ALA 11 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 1h92A22 LEU 12 H 0.15 0.90 0.38 -0.55 8.37 9.25 1h92A22 LEU 12 HA -0.09 -0.01 0.40 -0.75 4.35 3.90 1h92A22 LEU 12 HB2 0.11 0.03 0.01 -0.04 1.64 1.75 1h92A22 LEU 12 HB3 0.30 -0.00 0.06 -0.04 1.64 1.96 1h92A22 LEU 12 HG -0.20 -0.04 0.04 -0.04 1.64 1.40 1h92A22 LEU 12 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1h92A22 LEU 12 HD23 0.23 0.00 -0.03 -0.04 0.89 1.06 1h92A22 HIS 13 H 0.24 0.27 -0.19 -0.55 8.41 8.18 1h92A22 HIS 13 HA -0.04 0.05 0.61 -0.75 4.63 4.50 1h92A22 HIS 13 HB2 -0.56 -0.06 -0.09 -0.04 3.26 2.51 1h92A22 HIS 13 HB3 -0.43 0.05 -0.02 -0.04 3.20 2.76 1h92A22 HIS 13 HD2 -0.11 -0.07 0.07 -0.04 6.97 6.82 1h92A22 HIS 13 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 1h92A22 SER 14 H -0.00 0.05 0.08 -0.55 8.46 8.04 1h92A22 SER 14 HA -0.12 0.16 0.23 -0.75 4.49 4.00 1h92A22 SER 14 HB2 -0.09 0.31 0.19 -0.04 3.95 4.31 1h92A22 SER 14 HB3 -0.02 -0.26 0.25 -0.04 3.93 3.86 1h92A22 TYR 15 H -0.89 0.27 0.08 -0.55 8.29 7.20 1h92A22 TYR 15 HA 0.02 0.07 0.66 -0.75 4.56 4.56 1h92A22 TYR 15 HB2 -0.48 0.00 0.13 -0.04 3.06 2.67 1h92A22 TYR 15 HB3 -0.68 0.04 0.31 -0.04 2.98 2.60 1h92A22 TYR 15 HD2 0.27 0.20 0.05 -0.04 7.15 7.62 1h92A22 TYR 15 HE2 0.34 -0.06 -0.05 -0.04 6.85 7.04 1h92A22 GLU 16 H -0.45 0.10 0.05 -0.55 8.60 7.75 1h92A22 GLU 16 HA -0.29 0.23 0.78 -0.75 4.29 4.26 1h92A22 GLU 16 HB2 -0.13 -0.04 0.13 -0.04 2.09 2.00 1h92A22 GLU 16 HB3 -0.20 -0.01 0.11 -0.04 1.99 1.85 1h92A22 GLU 16 HG2 -0.12 0.00 -0.03 -0.04 2.34 2.16 1h92A22 GLU 16 HG3 -0.14 0.09 -0.18 -0.04 2.34 2.07 1h92A22 PRO 17 HA -0.36 -0.04 0.28 -0.51 4.44 3.81 1h92A22 PRO 17 HB2 -0.05 0.12 0.06 -0.04 2.28 2.37 1h92A22 PRO 17 HB3 0.02 -0.08 -0.17 -0.04 2.02 1.75 1h92A22 PRO 17 HG2 -0.11 0.06 0.09 -0.04 2.03 2.03 1h92A22 PRO 17 HG3 -0.05 -0.03 0.01 -0.04 2.03 1.92 1h92A22 PRO 17 HD2 -0.22 0.13 0.19 -0.04 3.68 3.73 1h92A22 PRO 17 HD3 -0.25 0.22 -0.03 -0.04 3.65 3.54 1h92A22 SER 18 H -0.30 0.08 0.22 -0.55 8.46 7.92 1h92A22 SER 18 HA -0.30 0.16 0.59 -0.75 4.49 4.19 1h92A22 SER 18 HB2 -0.44 -0.01 0.17 -0.04 3.95 3.63 1h92A22 SER 18 HB3 -0.26 0.09 0.13 -0.04 3.93 3.86 1h92A22 HIS 19 H -0.13 0.03 -0.47 -0.55 8.41 7.30 1h92A22 HIS 19 HA -0.06 0.20 0.65 -0.75 4.63 4.66 1h92A22 HIS 19 HB2 -0.12 -0.07 -0.17 -0.04 3.26 2.86 1h92A22 HIS 19 HB3 -0.09 -0.00 0.04 -0.04 3.20 3.11 1h92A22 HIS 19 HD2 -0.07 -0.03 0.10 -0.04 6.97 6.93 1h92A22 HIS 19 HE1 -0.12 -0.02 -0.05 -0.04 7.75 7.51 1h92A22 ASP 20 H 0.09 0.18 0.09 -0.55 8.40 8.22 1h92A22 ASP 20 HA 0.05 0.13 0.80 -0.75 4.63 4.85 1h92A22 ASP 20 HB2 0.03 0.03 0.05 -0.04 2.71 2.77 1h92A22 ASP 20 HB3 0.04 0.00 0.20 -0.04 2.70 2.90 1h92A22 GLY 21 H 0.09 0.17 0.23 -0.55 8.43 8.37 1h92A22 GLY 21 HA2 0.17 0.21 0.89 -0.51 4.01 4.77 1h92A22 GLY 21 HA3 0.11 0.05 0.33 -0.51 4.01 3.99 1h92A22 ASP 22 H 0.15 0.03 0.08 -0.55 8.40 8.12 1h92A22 ASP 22 HA 0.49 0.03 0.91 -0.75 4.63 5.30 1h92A22 ASP 22 HB2 0.16 0.03 0.01 -0.04 2.71 2.87 1h92A22 ASP 22 HB3 0.41 0.10 0.12 -0.04 2.70 3.28 1h92A22 LEU 23 H 0.35 0.26 0.27 -0.55 8.37 8.71 1h92A22 LEU 23 HA 0.17 0.19 0.86 -0.75 4.35 4.82 1h92A22 LEU 23 HB2 0.16 -0.05 -0.17 -0.04 1.64 1.55 1h92A22 LEU 23 HB3 0.38 0.07 0.01 -0.04 1.64 2.06 1h92A22 LEU 23 HG 0.37 -0.08 -0.20 -0.04 1.64 1.69 1h92A22 LEU 23 HD13 0.12 0.03 -0.13 -0.04 0.93 0.91 1h92A22 LEU 23 HD23 0.14 0.00 -0.21 -0.04 0.89 0.77 1h92A22 GLY 24 H 0.10 0.20 0.04 -0.55 8.43 8.22 1h92A22 GLY 24 HA2 -0.08 0.07 0.45 -0.51 4.01 3.94 1h92A22 GLY 24 HA3 -0.09 0.12 0.80 -0.51 4.01 4.33 1h92A22 PHE 25 H 0.12 0.19 -0.45 -0.55 8.34 7.65 1h92A22 PHE 25 HA 0.07 0.01 0.30 -0.75 4.62 4.25 1h92A22 PHE 25 HB2 0.07 0.02 0.07 -0.04 3.15 3.27 1h92A22 PHE 25 HB3 0.09 -0.05 -0.01 -0.04 3.06 3.05 1h92A22 PHE 25 HD2 0.13 0.12 -0.26 -0.04 7.28 7.23 1h92A22 PHE 25 HE2 0.16 0.13 -0.00 -0.04 7.38 7.62 1h92A22 PHE 25 HZ 0.24 -0.02 -0.04 -0.04 7.32 7.46 1h92A22 GLU 26 H 0.26 0.05 0.14 -0.55 8.60 8.50 1h92A22 GLU 26 HA 0.05 0.16 0.85 -0.75 4.29 4.59 1h92A22 GLU 26 HB2 0.09 0.00 0.05 -0.04 2.09 2.18 1h92A22 GLU 26 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 1h92A22 GLU 26 HG2 0.02 0.10 -0.05 -0.04 2.34 2.36 1h92A22 GLU 26 HG3 0.06 -0.08 -0.10 -0.04 2.34 2.18 1h92A22 LYS 27 H 0.04 0.09 0.10 -0.55 8.42 8.10 1h92A22 LYS 27 HA 0.07 0.23 0.11 -0.75 4.32 3.97 1h92A22 LYS 27 HB2 -0.09 -0.07 0.06 -0.04 1.87 1.73 1h92A22 LYS 27 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 1h92A22 LYS 27 HG2 -0.07 -0.07 -0.24 -0.04 1.46 1.04 1h92A22 LYS 27 HG3 -0.14 0.12 -0.02 -0.04 1.46 1.39 1h92A22 LYS 27 HD2 -0.39 0.10 0.15 -0.04 1.69 1.51 1h92A22 LYS 27 HD3 -0.11 -0.10 0.03 -0.04 1.68 1.45 1h92A22 LYS 27 HE2 -0.12 -0.07 0.00 -0.04 2.99 2.77 1h92A22 LYS 27 HE3 -0.32 0.13 0.13 -0.04 2.99 2.89 1h92A22 GLY 28 H 0.01 1.11 0.28 -0.55 8.43 9.29 1h92A22 GLY 28 HA2 0.00 0.10 0.56 -0.51 4.01 4.17 1h92A22 GLY 28 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.78 1h92A22 GLU 29 H 0.08 0.34 -0.68 -0.55 8.60 7.79 1h92A22 GLU 29 HA 0.03 0.00 0.41 -0.75 4.29 3.99 1h92A22 GLU 29 HB2 0.20 0.35 0.16 -0.04 2.09 2.76 1h92A22 GLU 29 HB3 0.09 -0.03 -0.02 -0.04 1.99 1.99 1h92A22 GLU 29 HG2 0.08 0.07 -0.04 -0.04 2.34 2.40 1h92A22 GLU 29 HG3 0.15 -0.05 -0.00 -0.04 2.34 2.39 1h92A22 GLN 30 H -0.00 0.09 0.26 -0.55 8.47 8.26 1h92A22 GLN 30 HA -0.04 0.23 0.73 -0.75 4.36 4.53 1h92A22 GLN 30 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 1h92A22 GLN 30 HB3 -0.01 -0.12 0.19 -0.04 2.02 2.04 1h92A22 GLN 30 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.21 1h92A22 GLN 30 HG3 -0.02 0.08 0.06 -0.04 2.39 2.47 1h92A22 GLN 30 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1h92A22 GLN 30 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1h92A22 LEU 31 H -0.07 0.72 0.42 -0.55 8.37 8.89 1h92A22 LEU 31 HA -0.05 0.08 0.96 -0.75 4.35 4.59 1h92A22 LEU 31 HB2 -0.22 0.05 -0.13 -0.04 1.64 1.30 1h92A22 LEU 31 HB3 -0.12 -0.02 -0.15 -0.04 1.64 1.31 1h92A22 LEU 31 HG -0.08 -0.06 -0.16 -0.04 1.64 1.30 1h92A22 LEU 31 HD13 -0.23 0.05 -0.60 -0.04 0.93 0.10 1h92A22 LEU 31 HD23 -0.46 -0.02 -0.22 -0.04 0.89 0.15 1h92A22 ARG 32 H -0.03 0.70 0.43 -0.55 8.46 9.01 1h92A22 ARG 32 HA -0.03 0.26 0.88 -0.75 4.34 4.69 1h92A22 ARG 32 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.82 1h92A22 ARG 32 HB3 -0.02 -0.04 0.23 -0.04 1.80 1.93 1h92A22 ARG 32 HG2 -0.03 -0.06 -0.45 -0.04 1.67 1.08 1h92A22 ARG 32 HG3 -0.03 0.03 -0.18 -0.04 1.67 1.45 1h92A22 ARG 32 HD2 -0.02 -0.00 -0.09 -0.04 3.22 3.07 1h92A22 ARG 32 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 1h92A22 ILE 33 H -0.03 1.01 0.28 -0.55 8.25 8.96 1h92A22 ILE 33 HA 0.00 0.12 0.76 -0.75 4.18 4.30 1h92A22 ILE 33 HB -0.08 -0.02 0.23 -0.04 1.89 1.97 1h92A22 ILE 33 HG12 0.00 0.18 -0.10 -0.04 1.49 1.53 1h92A22 ILE 33 HG13 0.05 -0.01 -0.16 -0.04 1.21 1.05 1h92A22 ILE 33 HG23 -0.18 0.00 -0.13 -0.04 0.93 0.59 1h92A22 ILE 33 HD13 0.10 -0.01 -0.33 -0.04 0.88 0.60 1h92A22 LEU 34 H -0.03 0.32 0.30 -0.55 8.37 8.42 1h92A22 LEU 34 HA -0.05 0.05 0.49 -0.75 4.35 4.08 1h92A22 LEU 34 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.54 1h92A22 LEU 34 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 1h92A22 LEU 34 HG -0.03 -0.05 -0.20 -0.04 1.64 1.31 1h92A22 LEU 34 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.66 1h92A22 LEU 34 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1h92A22 GLU 35 H -0.03 0.55 0.17 -0.55 8.60 8.75 1h92A22 GLU 35 HA -0.09 0.19 0.91 -0.75 4.29 4.55 1h92A22 GLU 35 HB2 0.02 0.04 -0.10 -0.04 2.09 2.02 1h92A22 GLU 35 HB3 0.09 -0.24 0.22 -0.04 1.99 2.02 1h92A22 GLU 35 HG2 0.10 0.03 0.02 -0.04 2.34 2.45 1h92A22 GLU 35 HG3 0.05 -0.11 0.00 -0.04 2.34 2.24 1h92A22 GLN 36 H -0.22 0.17 0.03 -0.55 8.47 7.90 1h92A22 GLN 36 HA -1.94 0.19 0.76 -0.75 4.36 2.61 1h92A22 GLN 36 HB2 -0.53 -0.02 0.09 -0.04 2.15 1.66 1h92A22 GLN 36 HB3 -1.43 0.03 0.12 -0.04 2.02 0.69 1h92A22 GLN 36 HG2 -1.04 0.07 -0.20 -0.04 2.40 1.18 1h92A22 GLN 36 HG3 -0.47 -0.16 -0.92 -0.04 2.39 0.80 1h92A22 GLN 36 HE21 -0.33 0.01 -0.08 -0.04 6.97 6.53 1h92A22 GLN 36 HE22 -0.23 -0.01 -0.06 -0.04 7.69 7.36 1h92A22 SER 37 H 0.12 0.15 -0.01 -0.55 8.46 8.16 1h92A22 SER 37 HA 0.11 0.16 0.95 -0.75 4.49 4.96 1h92A22 SER 37 HB2 0.10 -0.02 0.11 -0.04 3.95 4.10 1h92A22 SER 37 HB3 0.07 0.00 0.03 -0.04 3.93 3.99 1h92A22 GLY 38 H 0.12 0.10 0.12 -0.55 8.43 8.22 1h92A22 GLY 38 HA2 0.09 0.08 0.55 -0.51 4.01 4.22 1h92A22 GLY 38 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 1h92A22 GLU 39 H -0.10 0.08 0.16 -0.55 8.60 8.19 1h92A22 GLU 39 HA -0.82 0.11 0.45 -0.75 4.29 3.27 1h92A22 GLU 39 HB2 -0.47 -0.02 0.12 -0.04 2.09 1.67 1h92A22 GLU 39 HB3 -0.59 -0.00 0.06 -0.04 1.99 1.42 1h92A22 GLU 39 HG2 -0.33 0.05 0.00 -0.04 2.34 2.02 1h92A22 GLU 39 HG3 -0.18 -0.07 0.09 -0.04 2.34 2.15 1h92A22 TRP 40 H 0.05 0.00 -0.05 -0.55 7.97 7.43 1h92A22 TRP 40 HA -0.07 0.04 0.70 -0.75 4.62 4.54 1h92A22 TRP 40 HB2 0.04 -0.01 0.07 -0.04 3.23 3.29 1h92A22 TRP 40 HB3 0.08 0.04 -0.06 -0.04 3.23 3.25 1h92A22 TRP 40 HD1 -0.01 -0.01 0.01 -0.04 7.22 7.16 1h92A22 TRP 40 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 1h92A22 TRP 40 HE3 -0.09 0.08 -0.24 -0.04 7.59 7.30 1h92A22 TRP 40 HZ2 0.09 0.02 -0.04 -0.04 7.44 7.47 1h92A22 TRP 40 HZ3 -0.32 -0.01 -0.09 -0.04 7.13 6.67 1h92A22 TRP 40 HH2 0.29 0.02 -0.03 -0.04 7.19 7.43 1h92A22 TRP 41 H 0.41 0.43 0.28 -0.55 7.97 8.54 1h92A22 TRP 41 HA 0.15 0.11 0.81 -0.75 4.62 4.94 1h92A22 TRP 41 HB2 0.14 0.02 0.04 -0.04 3.23 3.38 1h92A22 TRP 41 HB3 0.09 0.17 0.08 -0.04 3.23 3.53 1h92A22 TRP 41 HD1 0.06 0.34 -0.47 -0.04 7.22 7.10 1h92A22 TRP 41 HE1 -0.11 0.11 -0.55 -0.04 10.20 9.61 1h92A22 TRP 41 HE3 0.09 -0.01 -0.09 -0.04 7.59 7.53 1h92A22 TRP 41 HZ2 -0.13 -0.01 -0.05 -0.04 7.44 7.21 1h92A22 TRP 41 HZ3 0.10 0.06 -0.00 -0.04 7.13 7.24 1h92A22 TRP 41 HH2 0.06 -0.01 0.01 -0.04 7.19 7.21 1h92A22 LYS 42 H 0.24 0.22 0.23 -0.55 8.42 8.56 1h92A22 LYS 42 HA 0.08 0.18 1.03 -0.75 4.32 4.86 1h92A22 LYS 42 HB2 0.19 -0.00 0.07 -0.04 1.87 2.08 1h92A22 LYS 42 HB3 0.04 -0.11 0.16 -0.04 1.79 1.84 1h92A22 LYS 42 HG2 -0.18 0.06 0.07 -0.04 1.46 1.36 1h92A22 LYS 42 HG3 -0.55 0.06 0.07 -0.04 1.46 1.00 1h92A22 LYS 42 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1h92A22 LYS 42 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 1h92A22 LYS 42 HE2 -0.26 0.06 -0.03 -0.04 2.99 2.71 1h92A22 LYS 42 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1h92A22 ALA 43 H -0.05 0.56 0.38 -0.55 8.40 8.74 1h92A22 ALA 43 HA -0.01 -0.04 1.01 -0.75 4.34 4.55 1h92A22 ALA 43 HB3 0.04 -0.05 -0.14 -0.04 1.41 1.22 1h92A22 GLN 44 H -0.02 0.44 0.43 -0.55 8.47 8.78 1h92A22 GLN 44 HA -0.01 0.18 1.11 -0.75 4.36 4.89 1h92A22 GLN 44 HB2 -0.03 0.02 -0.14 -0.04 2.15 1.96 1h92A22 GLN 44 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 1h92A22 GLN 44 HG2 -0.01 -0.05 -0.32 -0.04 2.40 1.98 1h92A22 GLN 44 HG3 -0.01 0.09 -0.35 -0.04 2.39 2.08 1h92A22 GLN 44 HE21 -0.00 -0.03 -0.22 -0.04 6.97 6.68 1h92A22 GLN 44 HE22 -0.01 0.02 -0.13 -0.04 7.69 7.53 1h92A22 SER 45 H 0.01 0.77 0.35 -0.55 8.46 9.05 1h92A22 SER 45 HA -0.01 0.25 0.96 -0.75 4.49 4.94 1h92A22 SER 45 HB2 0.06 0.06 0.11 -0.04 3.95 4.13 1h92A22 SER 45 HB3 0.04 -0.19 0.25 -0.04 3.93 3.98 1h92A22 LEU 46 H -0.01 0.34 0.17 -0.55 8.37 8.33 1h92A22 LEU 46 HA -0.00 0.10 0.44 -0.75 4.35 4.14 1h92A22 LEU 46 HB2 -0.00 0.04 0.03 -0.04 1.64 1.66 1h92A22 LEU 46 HB3 -0.00 0.05 0.11 -0.04 1.64 1.76 1h92A22 LEU 46 HG -0.01 0.00 0.00 -0.04 1.64 1.59 1h92A22 LEU 46 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1h92A22 LEU 46 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1h92A22 THR 47 H 0.01 -0.03 -0.55 -0.55 8.28 7.16 1h92A22 THR 47 HA 0.01 0.19 0.64 -0.75 4.39 4.48 1h92A22 THR 47 HB 0.02 0.06 0.06 -0.04 4.32 4.42 1h92A22 THR 47 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 1h92A22 THR 48 H 0.02 0.00 -0.04 -0.55 8.28 7.71 1h92A22 THR 48 HA 0.02 0.26 0.83 -0.75 4.39 4.74 1h92A22 THR 48 HB 0.03 0.05 0.05 -0.04 4.32 4.41 1h92A22 THR 48 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 1h92A22 GLY 49 H 0.01 0.12 0.01 -0.55 8.43 8.03 1h92A22 GLY 49 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 1h92A22 GLY 49 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 1h92A22 GLN 50 H 0.02 0.15 0.13 -0.55 8.47 8.23 1h92A22 GLN 50 HA 0.01 0.24 0.89 -0.75 4.36 4.75 1h92A22 GLN 50 HB2 0.03 -0.12 -0.09 -0.04 2.15 1.93 1h92A22 GLN 50 HB3 0.04 0.03 -0.08 -0.04 2.02 1.95 1h92A22 GLN 50 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 1h92A22 GLN 50 HG3 0.02 0.22 -0.25 -0.04 2.39 2.33 1h92A22 GLN 50 HE21 0.02 0.06 -0.03 -0.04 6.97 6.98 1h92A22 GLN 50 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 1h92A22 GLU 51 H -0.00 0.24 0.19 -0.55 8.60 8.48 1h92A22 GLU 51 HA -0.03 0.13 1.16 -0.75 4.29 4.79 1h92A22 GLU 51 HB2 -0.05 0.00 0.10 -0.04 2.09 2.10 1h92A22 GLU 51 HB3 -0.09 0.07 0.07 -0.04 1.99 2.00 1h92A22 GLU 51 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.10 1h92A22 GLU 51 HG3 -0.02 -0.08 -0.37 -0.04 2.34 1.83 1h92A22 GLY 52 H -0.10 0.69 0.36 -0.55 8.43 8.83 1h92A22 GLY 52 HA2 0.02 -0.09 0.18 -0.51 4.01 3.62 1h92A22 GLY 52 HA3 -0.23 0.30 0.52 -0.51 4.01 4.09 1h92A22 PHE 53 H 0.26 -0.15 0.35 -0.55 8.34 8.24 1h92A22 PHE 53 HA 0.15 0.24 1.13 -0.75 4.62 5.39 1h92A22 PHE 53 HB2 0.10 -0.13 0.14 -0.04 3.15 3.21 1h92A22 PHE 53 HB3 0.09 0.06 -0.01 -0.04 3.06 3.16 1h92A22 PHE 53 HD2 0.10 0.01 -0.16 -0.04 7.28 7.19 1h92A22 PHE 53 HE2 0.05 0.03 -0.08 -0.04 7.38 7.34 1h92A22 PHE 53 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.24 1h92A22 ILE 54 H 0.31 0.72 0.32 -0.55 8.25 9.05 1h92A22 ILE 54 HA 0.05 0.21 0.95 -0.75 4.18 4.65 1h92A22 ILE 54 HB 0.25 0.07 -0.08 -0.04 1.89 2.10 1h92A22 ILE 54 HG12 0.17 -0.05 -0.29 -0.04 1.49 1.27 1h92A22 ILE 54 HG13 0.30 -0.01 -0.07 -0.04 1.21 1.39 1h92A22 ILE 54 HG23 0.25 -0.06 -0.41 -0.04 0.93 0.68 1h92A22 ILE 54 HD13 0.19 0.02 -0.35 -0.04 0.88 0.70 1h92A22 PRO 55 HA -0.19 0.12 0.60 -0.51 4.44 4.46 1h92A22 PRO 55 HB2 -0.93 -0.12 0.07 -0.04 2.28 1.25 1h92A22 PRO 55 HB3 -0.25 0.08 0.10 -0.04 2.02 1.90 1h92A22 PRO 55 HG2 0.14 -0.03 0.11 -0.04 2.03 2.22 1h92A22 PRO 55 HG3 0.39 0.07 0.07 -0.04 2.03 2.52 1h92A22 PRO 55 HD2 0.33 0.15 0.20 -0.04 3.68 4.32 1h92A22 PRO 55 HD3 -1.60 0.16 0.17 -0.04 3.65 2.33 1h92A22 PHE 56 H -0.30 0.35 0.27 -0.55 8.34 8.11 1h92A22 PHE 56 HA -0.32 0.10 0.36 -0.75 4.62 4.00 1h92A22 PHE 56 HB2 -2.63 0.02 0.11 -0.04 3.15 0.61 1h92A22 PHE 56 HB3 -2.36 0.10 0.13 -0.04 3.06 0.89 1h92A22 PHE 56 HD2 -0.73 0.09 0.09 -0.04 7.28 6.69 1h92A22 PHE 56 HE2 -0.44 -0.04 -0.01 -0.04 7.38 6.85 1h92A22 PHE 56 HZ -0.32 -0.02 -0.02 -0.04 7.32 6.92 1h92A22 ASN 57 H -1.19 -0.06 -0.53 -0.55 8.53 6.21 1h92A22 ASN 57 HA -0.74 0.18 0.60 -0.75 4.76 4.04 1h92A22 ASN 57 HB2 -1.43 -0.02 0.03 -0.04 2.88 1.42 1h92A22 ASN 57 HB3 -1.27 -0.03 -0.01 -0.04 2.79 1.43 1h92A22 ASN 57 HD21 -0.30 -0.03 -0.05 -0.04 7.03 6.62 1h92A22 ASN 57 HD22 -0.09 0.01 -0.03 -0.04 7.74 7.59 1h92A22 PHE 58 H -0.42 0.19 -0.17 -0.55 8.34 7.39 1h92A22 PHE 58 HA 0.10 0.14 0.64 -0.75 4.62 4.74 1h92A22 PHE 58 HB2 0.26 0.06 0.04 -0.04 3.15 3.48 1h92A22 PHE 58 HB3 0.31 0.03 0.12 -0.04 3.06 3.48 1h92A22 PHE 58 HD2 0.13 0.09 -0.29 -0.04 7.28 7.17 1h92A22 PHE 58 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.32 1h92A22 PHE 58 HZ -0.01 0.00 -0.04 -0.04 7.32 7.22 1h92A22 VAL 59 H 0.02 0.22 -0.57 -0.55 8.24 7.36 1h92A22 VAL 59 HA 0.08 0.30 0.89 -0.75 4.13 4.65 1h92A22 VAL 59 HB 0.07 -0.02 -0.19 -0.04 2.12 1.94 1h92A22 VAL 59 HG13 -0.00 0.02 -0.35 -0.04 0.97 0.60 1h92A22 VAL 59 HG23 0.18 0.06 -0.13 -0.04 0.95 1.02 1h92A22 ALA 60 H 0.06 0.26 0.19 -0.55 8.40 8.36 1h92A22 ALA 60 HA 0.14 0.17 0.76 -0.75 4.34 4.65 1h92A22 ALA 60 HB3 0.06 0.04 -0.07 -0.04 1.41 1.40 1h92A22 LYS 61 H 0.08 0.11 0.13 -0.55 8.42 8.19 1h92A22 LYS 61 HA 0.03 0.16 0.53 -0.75 4.32 4.28 1h92A22 LYS 61 HB2 0.04 -0.04 0.16 -0.04 1.87 1.99 1h92A22 LYS 61 HB3 0.03 -0.05 0.13 -0.04 1.79 1.86 1h92A22 LYS 61 HG2 0.01 0.18 -0.04 -0.04 1.46 1.56 1h92A22 LYS 61 HG3 0.00 0.17 0.16 -0.04 1.46 1.75 1h92A22 LYS 61 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.66 1h92A22 LYS 61 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1h92A22 LYS 61 HE2 -0.00 0.01 0.05 -0.04 2.99 3.00 1h92A22 LYS 61 HE3 -0.01 0.09 0.13 -0.04 2.99 3.15 1h92A22 ALA 62 H 0.01 0.26 0.32 -0.55 8.40 8.45 1h92A22 ALA 62 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 1h92A22 ALA 62 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1h92A22 ASN 63 H 0.01 0.17 0.09 -0.55 8.53 8.26 1h92A22 ASN 63 HA 0.01 0.22 0.64 -0.75 4.76 4.87 1h92A22 ASN 63 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 1h92A22 ASN 63 HB3 0.01 -0.02 0.03 -0.04 2.79 2.78 1h92A22 ASN 63 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 1h92A22 ASN 63 HD22 0.02 -0.10 -0.04 -0.04 7.74 7.58