============================================================================= 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. TRP 11 1.040 2.323 2.423 6.270 -99.200 -91.000 TRP6 11 1.020 0.207 2.181 5.256 -99.200 -91.000 TYR 26 0.840 -12.274 3.334 -2.269 -99.200 -91.000 TRP 36 1.040 -2.104 4.989 -5.927 -99.200 -91.000 TRP6 36 1.020 -2.496 2.668 -5.772 -99.200 -91.000 TYR 58 0.840 1.055 -3.676 1.833 -99.200 -91.000 PHE 59 1.000 -1.737 -5.228 -4.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yumA9 GLY 1 HA2 -0.04 -0.08 0.17 -0.51 4.01 3.55 2yumA9 GLY 1 HA3 -0.04 -0.01 0.14 -0.51 4.01 3.59 2yumA9 SER 2 H -0.04 0.17 0.12 -0.55 8.46 8.17 2yumA9 SER 2 HA -0.06 0.21 0.72 -0.75 4.49 4.61 2yumA9 SER 2 HB2 -0.03 -0.01 -0.09 -0.04 3.95 3.78 2yumA9 SER 2 HB3 -0.04 -0.17 0.06 -0.04 3.93 3.74 2yumA9 SER 3 H -0.03 0.05 0.11 -0.55 8.46 8.04 2yumA9 SER 3 HA -0.02 0.23 0.90 -0.75 4.49 4.84 2yumA9 SER 3 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.95 2yumA9 SER 3 HB3 -0.01 0.08 0.01 -0.04 3.93 3.96 2yumA9 GLY 4 H -0.01 0.01 0.05 -0.55 8.43 7.92 2yumA9 GLY 4 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 2yumA9 GLY 4 HA3 -0.00 0.26 0.84 -0.51 4.01 4.60 2yumA9 SER 5 H 0.01 0.20 0.19 -0.55 8.46 8.31 2yumA9 SER 5 HA 0.01 0.21 0.81 -0.75 4.49 4.76 2yumA9 SER 5 HB2 0.01 -0.07 -0.00 -0.04 3.95 3.85 2yumA9 SER 5 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 2yumA9 SER 6 H 0.01 0.23 0.19 -0.55 8.46 8.34 2yumA9 SER 6 HA 0.02 0.17 0.78 -0.75 4.49 4.71 2yumA9 SER 6 HB2 0.01 0.01 -0.01 -0.04 3.95 3.93 2yumA9 SER 6 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2yumA9 GLY 7 H 0.02 0.24 0.06 -0.55 8.43 8.20 2yumA9 GLY 7 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 2yumA9 GLY 7 HA3 0.03 -0.00 0.48 -0.51 4.01 4.00 2yumA9 ASN 8 H 0.02 0.02 0.08 -0.55 8.53 8.11 2yumA9 ASN 8 HA 0.01 0.24 0.93 -0.75 4.76 5.18 2yumA9 ASN 8 HB2 0.01 0.02 -0.11 -0.04 2.88 2.76 2yumA9 ASN 8 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 2yumA9 ASN 8 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 2yumA9 ASN 8 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2yumA9 GLN 9 H 0.03 0.03 0.06 -0.55 8.47 8.03 2yumA9 GLN 9 HA 0.01 0.25 0.89 -0.75 4.36 4.76 2yumA9 GLN 9 HB2 0.01 -0.05 0.15 -0.04 2.15 2.22 2yumA9 GLN 9 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2yumA9 GLN 9 HG2 -0.01 0.13 -0.02 -0.04 2.40 2.46 2yumA9 GLN 9 HG3 -0.00 -0.07 -0.25 -0.04 2.39 2.03 2yumA9 GLN 9 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 2yumA9 GLN 9 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2yumA9 LEU 10 H 0.05 0.18 -0.07 -0.55 8.37 7.98 2yumA9 LEU 10 HA 0.17 0.15 0.75 -0.75 4.35 4.67 2yumA9 LEU 10 HB2 0.08 0.01 -0.02 -0.04 1.64 1.67 2yumA9 LEU 10 HB3 0.14 0.06 0.02 -0.04 1.64 1.81 2yumA9 LEU 10 HG 0.07 -0.11 -0.23 -0.04 1.64 1.34 2yumA9 LEU 10 HD13 0.05 0.03 -0.34 -0.04 0.93 0.63 2yumA9 LEU 10 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2yumA9 TRP 11 H 0.47 0.08 0.09 -0.55 7.97 8.06 2yumA9 TRP 11 HA 0.01 0.09 0.33 -0.75 4.62 4.30 2yumA9 TRP 11 HB2 0.04 0.03 0.03 -0.04 3.23 3.29 2yumA9 TRP 11 HB3 0.03 -0.09 0.05 -0.04 3.23 3.19 2yumA9 TRP 11 HD1 -0.01 -0.05 0.03 -0.04 7.22 7.16 2yumA9 TRP 11 HE1 -0.05 0.02 0.01 -0.04 10.20 10.13 2yumA9 TRP 11 HE3 0.03 -0.11 -0.26 -0.04 7.59 7.22 2yumA9 TRP 11 HZ2 -0.11 0.08 -0.27 -0.04 7.44 7.09 2yumA9 TRP 11 HZ3 -0.01 0.16 -0.16 -0.04 7.13 7.08 2yumA9 TRP 11 HH2 -0.09 0.00 -0.12 -0.04 7.19 6.94 2yumA9 THR 12 H 0.25 0.12 0.15 -0.55 8.28 8.25 2yumA9 THR 12 HA 0.11 0.25 0.79 -0.75 4.39 4.79 2yumA9 THR 12 HB 0.03 0.21 -0.10 -0.04 4.32 4.42 2yumA9 THR 12 HG23 0.00 -0.06 0.02 -0.04 1.22 1.15 2yumA9 VAL 13 H 0.08 0.27 0.12 -0.55 8.24 8.16 2yumA9 VAL 13 HA 0.09 0.08 0.34 -0.75 4.13 3.88 2yumA9 VAL 13 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 2yumA9 VAL 13 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2yumA9 VAL 13 HG23 0.04 0.03 0.08 -0.04 0.95 1.06 2yumA9 GLU 14 H 0.06 0.04 -0.43 -0.55 8.60 7.73 2yumA9 GLU 14 HA 0.06 0.09 0.36 -0.75 4.29 4.05 2yumA9 GLU 14 HB2 0.03 -0.11 0.11 -0.04 2.09 2.07 2yumA9 GLU 14 HB3 0.03 0.10 0.02 -0.04 1.99 2.10 2yumA9 GLU 14 HG2 0.02 0.08 0.04 -0.04 2.34 2.43 2yumA9 GLU 14 HG3 0.03 -0.08 0.04 -0.04 2.34 2.30 2yumA9 GLU 15 H 0.08 0.08 0.02 -0.55 8.60 8.24 2yumA9 GLU 15 HA 0.14 0.09 0.37 -0.75 4.29 4.14 2yumA9 GLU 15 HB2 0.16 -0.12 0.13 -0.04 2.09 2.22 2yumA9 GLU 15 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.95 2yumA9 GLU 15 HG2 -0.11 -0.03 0.07 -0.04 2.34 2.23 2yumA9 GLU 15 HG3 -0.49 0.01 0.01 -0.04 2.34 1.82 2yumA9 GLN 16 H 0.30 0.60 -0.28 -0.55 8.47 8.54 2yumA9 GLN 16 HA 0.30 0.01 0.27 -0.75 4.36 4.19 2yumA9 GLN 16 HB2 0.14 0.11 0.13 -0.04 2.15 2.49 2yumA9 GLN 16 HB3 0.11 0.06 -0.05 -0.04 2.02 2.11 2yumA9 GLN 16 HG2 0.21 0.01 -0.14 -0.04 2.40 2.44 2yumA9 GLN 16 HG3 0.25 -0.04 -0.64 -0.04 2.39 1.92 2yumA9 GLN 16 HE21 0.03 0.07 -0.09 -0.04 6.97 6.94 2yumA9 GLN 16 HE22 0.03 0.02 -0.08 -0.04 7.69 7.61 2yumA9 LYS 17 H 0.13 0.53 0.05 -0.55 8.42 8.57 2yumA9 LYS 17 HA 0.10 0.07 0.53 -0.75 4.32 4.27 2yumA9 LYS 17 HB2 0.06 -0.00 0.02 -0.04 1.87 1.91 2yumA9 LYS 17 HB3 0.06 -0.01 0.10 -0.04 1.79 1.90 2yumA9 LYS 17 HG2 0.09 0.26 0.26 -0.04 1.46 2.02 2yumA9 LYS 17 HG3 0.07 -0.00 -0.00 -0.04 1.46 1.48 2yumA9 LYS 17 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 2yumA9 LYS 17 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 2yumA9 LYS 17 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2yumA9 LYS 17 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.89 2yumA9 LYS 18 H 0.12 0.56 0.01 -0.55 8.42 8.56 2yumA9 LYS 18 HA 0.09 -0.01 0.35 -0.75 4.32 3.99 2yumA9 LYS 18 HB2 0.08 0.01 0.14 -0.04 1.87 2.05 2yumA9 LYS 18 HB3 0.12 -0.08 0.08 -0.04 1.79 1.87 2yumA9 LYS 18 HG2 0.09 -0.02 -0.14 -0.04 1.46 1.36 2yumA9 LYS 18 HG3 0.08 -0.02 0.06 -0.04 1.46 1.54 2yumA9 LYS 18 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 2yumA9 LYS 18 HD3 0.04 -0.09 -0.09 -0.04 1.68 1.50 2yumA9 LYS 18 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2yumA9 LYS 18 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.95 2yumA9 LEU 19 H 0.22 0.51 -0.63 -0.55 8.37 7.92 2yumA9 LEU 19 HA 0.20 0.01 0.52 -0.75 4.35 4.32 2yumA9 LEU 19 HB2 0.42 -0.13 0.05 -0.04 1.64 1.94 2yumA9 LEU 19 HB3 0.27 0.32 0.20 -0.04 1.64 2.39 2yumA9 LEU 19 HG 0.10 0.05 -0.32 -0.04 1.64 1.43 2yumA9 LEU 19 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 2yumA9 LEU 19 HD23 -0.50 -0.02 -0.08 -0.04 0.89 0.25 2yumA9 GLU 20 H 0.20 0.43 0.08 -0.55 8.60 8.76 2yumA9 GLU 20 HA 0.21 -0.00 0.34 -0.75 4.29 4.09 2yumA9 GLU 20 HB2 0.11 0.08 0.23 -0.04 2.09 2.47 2yumA9 GLU 20 HB3 0.08 -0.01 -0.00 -0.04 1.99 2.01 2yumA9 GLU 20 HG2 0.13 -0.01 0.07 -0.04 2.34 2.49 2yumA9 GLU 20 HG3 0.26 0.07 0.12 -0.04 2.34 2.75 2yumA9 GLN 21 H 0.12 0.48 -0.40 -0.55 8.47 8.12 2yumA9 GLN 21 HA 0.08 0.02 0.39 -0.75 4.36 4.10 2yumA9 GLN 21 HB2 0.09 0.12 0.06 -0.04 2.15 2.37 2yumA9 GLN 21 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.98 2yumA9 GLN 21 HG2 0.06 -0.00 -0.02 -0.04 2.40 2.40 2yumA9 GLN 21 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.34 2yumA9 GLN 21 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2yumA9 GLN 21 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2yumA9 LEU 22 H 0.14 0.38 -0.10 -0.55 8.37 8.24 2yumA9 LEU 22 HA 0.17 -0.03 0.40 -0.75 4.35 4.14 2yumA9 LEU 22 HB2 0.19 0.13 0.27 -0.04 1.64 2.18 2yumA9 LEU 22 HB3 0.26 -0.08 0.02 -0.04 1.64 1.79 2yumA9 LEU 22 HG 0.14 0.10 0.15 -0.04 1.64 1.98 2yumA9 LEU 22 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 2yumA9 LEU 22 HD23 0.24 -0.03 0.04 -0.04 0.89 1.10 2yumA9 LEU 23 H 0.20 0.59 -0.16 -0.55 8.37 8.46 2yumA9 LEU 23 HA 0.24 -0.02 0.30 -0.75 4.35 4.11 2yumA9 LEU 23 HB2 0.26 0.24 0.09 -0.04 1.64 2.19 2yumA9 LEU 23 HB3 0.35 -0.02 -0.04 -0.04 1.64 1.89 2yumA9 LEU 23 HG 0.23 0.01 -0.06 -0.04 1.64 1.78 2yumA9 LEU 23 HD13 0.38 -0.02 -0.10 -0.04 0.93 1.14 2yumA9 LEU 23 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.10 2yumA9 ILE 24 H 0.15 0.33 -0.42 -0.55 8.25 7.75 2yumA9 ILE 24 HA 0.11 -0.00 0.36 -0.75 4.18 3.89 2yumA9 ILE 24 HB 0.07 0.15 0.14 -0.04 1.89 2.20 2yumA9 ILE 24 HG12 0.08 -0.07 0.01 -0.04 1.49 1.47 2yumA9 ILE 24 HG13 0.12 0.08 0.07 -0.04 1.21 1.44 2yumA9 ILE 24 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 2yumA9 ILE 24 HD13 0.05 -0.03 0.00 -0.04 0.88 0.86 2yumA9 LYS 25 H 0.08 0.36 -0.05 -0.55 8.42 8.25 2yumA9 LYS 25 HA -0.05 -0.05 0.40 -0.75 4.32 3.86 2yumA9 LYS 25 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.83 2yumA9 LYS 25 HB3 0.00 0.10 0.21 -0.04 1.79 2.06 2yumA9 LYS 25 HG2 -0.65 0.02 -0.29 -0.04 1.46 0.50 2yumA9 LYS 25 HG3 -0.21 -0.06 0.02 -0.04 1.46 1.18 2yumA9 LYS 25 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 2yumA9 LYS 25 HD3 -0.09 -0.00 -0.02 -0.04 1.68 1.53 2yumA9 LYS 25 HE2 -0.38 -0.01 -0.06 -0.04 2.99 2.51 2yumA9 LYS 25 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.68 2yumA9 TYR 26 H 0.18 0.63 -0.18 -0.55 8.29 8.37 2yumA9 TYR 26 HA 0.00 0.09 0.78 -0.75 4.56 4.67 2yumA9 TYR 26 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 2yumA9 TYR 26 HB3 -0.03 -0.04 -0.01 -0.04 2.98 2.87 2yumA9 TYR 26 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 2yumA9 TYR 26 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2yumA9 PRO 27 HA 0.03 0.14 0.41 -0.51 4.44 4.51 2yumA9 PRO 27 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.24 2yumA9 PRO 27 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2yumA9 PRO 27 HG2 0.00 -0.08 -0.01 -0.04 2.03 1.90 2yumA9 PRO 27 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.04 2yumA9 PRO 27 HD2 0.02 -0.05 0.28 -0.04 3.68 3.88 2yumA9 PRO 27 HD3 -0.03 0.46 0.20 -0.04 3.65 4.24 2yumA9 PRO 28 HA -0.16 -0.00 0.45 -0.51 4.44 4.22 2yumA9 PRO 28 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.17 2yumA9 PRO 28 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 2yumA9 PRO 28 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 2yumA9 PRO 28 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 2yumA9 PRO 28 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 2yumA9 PRO 28 HD3 0.02 0.20 0.20 -0.04 3.65 4.02 2yumA9 GLU 29 H -0.18 0.11 0.13 -0.55 8.60 8.11 2yumA9 GLU 29 HA -0.06 0.24 0.83 -0.75 4.29 4.55 2yumA9 GLU 29 HB2 -0.07 -0.16 0.14 -0.04 2.09 1.96 2yumA9 GLU 29 HB3 -0.07 0.15 -0.04 -0.04 1.99 2.00 2yumA9 GLU 29 HG2 -0.19 0.06 0.05 -0.04 2.34 2.21 2yumA9 GLU 29 HG3 -0.15 -0.01 -0.23 -0.04 2.34 1.90 2yumA9 GLU 30 H -0.05 0.15 0.11 -0.55 8.60 8.26 2yumA9 GLU 30 HA -0.05 0.11 0.36 -0.75 4.29 3.96 2yumA9 GLU 30 HB2 -0.03 0.04 0.15 -0.04 2.09 2.20 2yumA9 GLU 30 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 2yumA9 GLU 30 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.21 2yumA9 GLU 30 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 2yumA9 VAL 31 H -0.08 0.07 -0.14 -0.55 8.24 7.54 2yumA9 VAL 31 HA -0.07 0.16 0.77 -0.75 4.13 4.24 2yumA9 VAL 31 HB -0.09 -0.01 0.13 -0.04 2.12 2.11 2yumA9 VAL 31 HG13 -0.06 -0.02 -0.05 -0.04 0.97 0.79 2yumA9 VAL 31 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 2yumA9 GLU 32 H -0.09 0.24 0.18 -0.55 8.60 8.38 2yumA9 GLU 32 HA -0.47 0.16 0.41 -0.75 4.29 3.63 2yumA9 GLU 32 HB2 -0.04 0.09 0.16 -0.04 2.09 2.26 2yumA9 GLU 32 HB3 0.08 -0.03 0.07 -0.04 1.99 2.06 2yumA9 GLU 32 HG2 0.38 0.02 0.01 -0.04 2.34 2.71 2yumA9 GLU 32 HG3 -0.26 -0.04 0.04 -0.04 2.34 2.05 2yumA9 SER 33 H -0.07 0.09 -0.07 -0.55 8.46 7.87 2yumA9 SER 33 HA 0.22 0.10 0.37 -0.75 4.49 4.43 2yumA9 SER 33 HB2 0.04 0.04 0.12 -0.04 3.95 4.10 2yumA9 SER 33 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.90 2yumA9 ARG 34 H -0.11 0.06 -0.21 -0.55 8.46 7.64 2yumA9 ARG 34 HA -0.07 0.02 0.30 -0.75 4.34 3.84 2yumA9 ARG 34 HB2 -0.12 0.07 0.06 -0.04 1.90 1.87 2yumA9 ARG 34 HB3 -0.09 0.07 -0.05 -0.04 1.80 1.69 2yumA9 ARG 34 HG2 -0.04 0.02 0.04 -0.04 1.67 1.64 2yumA9 ARG 34 HG3 -0.05 -0.06 0.04 -0.04 1.67 1.56 2yumA9 ARG 34 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.12 2yumA9 ARG 34 HD3 -0.05 0.05 0.00 -0.04 3.22 3.18 2yumA9 ARG 35 H -0.37 0.29 -0.43 -0.55 8.46 7.40 2yumA9 ARG 35 HA -0.26 0.05 0.34 -0.75 4.34 3.72 2yumA9 ARG 35 HB2 -0.48 -0.04 0.13 -0.04 1.90 1.47 2yumA9 ARG 35 HB3 -1.22 0.20 0.21 -0.04 1.80 0.96 2yumA9 ARG 35 HG2 -0.57 -0.06 -0.28 -0.04 1.67 0.72 2yumA9 ARG 35 HG3 -0.26 0.11 -0.09 -0.04 1.67 1.39 2yumA9 ARG 35 HD2 -0.39 -0.06 -0.06 -0.04 3.22 2.67 2yumA9 ARG 35 HD3 -1.23 -0.06 0.01 -0.04 3.22 1.90 2yumA9 TRP 36 H -0.95 0.45 0.01 -0.55 7.97 6.93 2yumA9 TRP 36 HA -0.07 0.02 0.32 -0.75 4.62 4.13 2yumA9 TRP 36 HB2 -0.04 -0.01 0.19 -0.04 3.23 3.33 2yumA9 TRP 36 HB3 -0.03 -0.08 0.10 -0.04 3.23 3.18 2yumA9 TRP 36 HD1 -0.03 -0.12 0.03 -0.04 7.22 7.06 2yumA9 TRP 36 HE1 -0.05 -0.10 -0.12 -0.04 10.20 9.89 2yumA9 TRP 36 HE3 -0.05 -0.05 -0.08 -0.04 7.59 7.36 2yumA9 TRP 36 HZ2 -0.10 -0.03 0.00 -0.04 7.44 7.27 2yumA9 TRP 36 HZ3 -0.11 0.05 -0.05 -0.04 7.13 6.98 2yumA9 TRP 36 HH2 -0.23 0.02 -0.01 -0.04 7.19 6.93 2yumA9 GLN 37 H 0.06 0.53 -0.25 -0.55 8.47 8.26 2yumA9 GLN 37 HA 0.04 -0.17 0.37 -0.75 4.36 3.85 2yumA9 GLN 37 HB2 0.02 -0.08 0.07 -0.04 2.15 2.12 2yumA9 GLN 37 HB3 -0.04 0.26 0.15 -0.04 2.02 2.35 2yumA9 GLN 37 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 2yumA9 GLN 37 HG3 -0.02 0.02 -0.11 -0.04 2.39 2.24 2yumA9 GLN 37 HE21 0.00 0.01 0.09 -0.04 6.97 7.04 2yumA9 GLN 37 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 2yumA9 LYS 38 H -0.15 0.59 -0.12 -0.55 8.42 8.19 2yumA9 LYS 38 HA -0.19 -0.02 0.40 -0.75 4.32 3.75 2yumA9 LYS 38 HB2 -0.58 0.15 0.21 -0.04 1.87 1.61 2yumA9 LYS 38 HB3 -0.82 -0.03 0.01 -0.04 1.79 0.91 2yumA9 LYS 38 HG2 -0.07 -0.07 0.02 -0.04 1.46 1.30 2yumA9 LYS 38 HG3 -0.13 0.17 0.08 -0.04 1.46 1.53 2yumA9 LYS 38 HD2 -0.09 0.05 0.00 -0.04 1.69 1.61 2yumA9 LYS 38 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.71 2yumA9 LYS 38 HE2 -0.09 -0.07 -0.37 -0.04 2.99 2.42 2yumA9 LYS 38 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.80 2yumA9 ILE 39 H -0.37 0.48 -0.02 -0.55 8.25 7.79 2yumA9 ILE 39 HA -0.25 0.03 0.32 -0.75 4.18 3.53 2yumA9 ILE 39 HB 0.10 0.02 0.06 -0.04 1.89 2.02 2yumA9 ILE 39 HG12 0.21 -0.00 -0.19 -0.04 1.49 1.47 2yumA9 ILE 39 HG13 -0.27 0.01 -0.01 -0.04 1.21 0.90 2yumA9 ILE 39 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.88 2yumA9 ILE 39 HD13 0.22 -0.01 -0.12 -0.04 0.88 0.93 2yumA9 ALA 40 H 0.01 0.74 -0.24 -0.55 8.40 8.36 2yumA9 ALA 40 HA 0.03 -0.10 0.17 -0.75 4.34 3.69 2yumA9 ALA 40 HB3 0.03 0.06 -0.17 -0.04 1.41 1.29 2yumA9 ASP 41 H -0.04 0.60 -0.08 -0.55 8.40 8.35 2yumA9 ASP 41 HA -0.01 -0.04 0.34 -0.75 4.63 4.16 2yumA9 ASP 41 HB2 -0.03 0.08 0.19 -0.04 2.71 2.91 2yumA9 ASP 41 HB3 -0.01 0.09 0.09 -0.04 2.70 2.82 2yumA9 GLU 42 H 0.00 0.37 -0.40 -0.55 8.60 8.02 2yumA9 GLU 42 HA 0.05 -0.02 0.38 -0.75 4.29 3.94 2yumA9 GLU 42 HB2 0.10 0.25 0.19 -0.04 2.09 2.60 2yumA9 GLU 42 HB3 0.10 -0.06 -0.02 -0.04 1.99 1.97 2yumA9 GLU 42 HG2 0.17 -0.01 0.01 -0.04 2.34 2.48 2yumA9 GLU 42 HG3 0.31 -0.02 0.01 -0.04 2.34 2.60 2yumA9 LEU 43 H 0.03 0.41 -0.01 -0.55 8.37 8.25 2yumA9 LEU 43 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 2yumA9 LEU 43 HB2 -0.01 0.13 0.15 -0.04 1.64 1.86 2yumA9 LEU 43 HB3 -0.06 -0.25 0.02 -0.04 1.64 1.31 2yumA9 LEU 43 HG 0.08 0.19 -0.00 -0.04 1.64 1.86 2yumA9 LEU 43 HD13 0.10 -0.04 -0.11 -0.04 0.93 0.84 2yumA9 LEU 43 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.80 2yumA9 GLY 44 H -0.02 0.74 -0.10 -0.55 8.43 8.51 2yumA9 GLY 44 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 2yumA9 GLY 44 HA3 -0.03 0.13 0.68 -0.51 4.01 4.28 2yumA9 ASN 45 H -0.08 0.32 -0.38 -0.55 8.53 7.84 2yumA9 ASN 45 HA -0.09 0.09 0.43 -0.75 4.76 4.43 2yumA9 ASN 45 HB2 -0.20 -0.09 0.03 -0.04 2.88 2.58 2yumA9 ASN 45 HB3 -0.17 -0.02 0.00 -0.04 2.79 2.56 2yumA9 ASN 45 HD21 -0.12 -0.09 0.01 -0.04 7.03 6.79 2yumA9 ASN 45 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 2yumA9 ARG 46 H -0.17 0.02 -0.20 -0.55 8.46 7.56 2yumA9 ARG 46 HA -0.22 0.09 0.54 -0.75 4.34 3.99 2yumA9 ARG 46 HB2 -0.14 0.04 -0.05 -0.04 1.90 1.72 2yumA9 ARG 46 HB3 -0.09 -0.04 -0.06 -0.04 1.80 1.58 2yumA9 ARG 46 HG2 -0.70 -0.05 -0.07 -0.04 1.67 0.81 2yumA9 ARG 46 HG3 -1.25 0.05 -0.08 -0.04 1.67 0.35 2yumA9 ARG 46 HD2 -2.62 -0.01 -0.08 -0.04 3.22 0.47 2yumA9 ARG 46 HD3 -0.48 -0.07 -0.05 -0.04 3.22 2.58 2yumA9 THR 47 H -0.04 0.02 0.15 -0.55 8.28 7.87 2yumA9 THR 47 HA -0.00 0.35 0.82 -0.75 4.39 4.80 2yumA9 THR 47 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2yumA9 THR 47 HG23 -0.03 0.10 -0.18 -0.04 1.22 1.06 2yumA9 ALA 48 H 0.04 0.28 0.09 -0.55 8.40 8.26 2yumA9 ALA 48 HA 0.17 0.12 0.08 -0.75 4.34 3.95 2yumA9 ALA 48 HB3 0.12 0.04 0.02 -0.04 1.41 1.55 2yumA9 LYS 49 H 0.02 0.01 -0.60 -0.55 8.42 7.29 2yumA9 LYS 49 HA -0.04 0.17 0.59 -0.75 4.32 4.29 2yumA9 LYS 49 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 2yumA9 LYS 49 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.81 2yumA9 LYS 49 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.33 2yumA9 LYS 49 HG3 0.01 0.06 0.00 -0.04 1.46 1.49 2yumA9 LYS 49 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 2yumA9 LYS 49 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2yumA9 LYS 49 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2yumA9 LYS 49 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2yumA9 GLN 50 H 0.01 0.08 0.05 -0.55 8.47 8.07 2yumA9 GLN 50 HA 0.09 0.08 0.35 -0.75 4.36 4.13 2yumA9 GLN 50 HB2 0.03 -0.25 0.18 -0.04 2.15 2.07 2yumA9 GLN 50 HB3 0.24 0.06 0.04 -0.04 2.02 2.32 2yumA9 GLN 50 HG2 -0.03 0.09 0.05 -0.04 2.40 2.46 2yumA9 GLN 50 HG3 0.06 0.04 0.07 -0.04 2.39 2.52 2yumA9 GLN 50 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2yumA9 GLN 50 HE22 -0.01 0.05 0.04 -0.04 7.69 7.73 2yumA9 VAL 51 H 0.02 0.41 -0.67 -0.55 8.24 7.45 2yumA9 VAL 51 HA 0.06 0.08 0.51 -0.75 4.13 4.02 2yumA9 VAL 51 HB 0.02 0.03 -0.07 -0.04 2.12 2.06 2yumA9 VAL 51 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 2yumA9 VAL 51 HG23 0.16 -0.01 -0.25 -0.04 0.95 0.81 2yumA9 ALA 52 H -0.32 0.29 -0.15 -0.55 8.40 7.67 2yumA9 ALA 52 HA -1.67 0.04 0.44 -0.75 4.34 2.38 2yumA9 ALA 52 HB3 -0.48 0.03 0.20 -0.04 1.41 1.11 2yumA9 SER 53 H -0.23 0.50 -0.07 -0.55 8.46 8.11 2yumA9 SER 53 HA -0.17 0.07 0.42 -0.75 4.49 4.06 2yumA9 SER 53 HB2 -0.08 0.02 0.05 -0.04 3.95 3.91 2yumA9 SER 53 HB3 -0.08 0.01 -0.06 -0.04 3.93 3.76 2yumA9 GLN 54 H -0.24 0.28 -0.34 -0.55 8.47 7.62 2yumA9 GLN 54 HA -0.38 0.02 0.36 -0.75 4.36 3.61 2yumA9 GLN 54 HB2 -0.44 0.28 0.22 -0.04 2.15 2.17 2yumA9 GLN 54 HB3 -0.70 0.05 0.07 -0.04 2.02 1.40 2yumA9 GLN 54 HG2 -2.18 -0.03 -0.05 -0.04 2.40 0.09 2yumA9 GLN 54 HG3 -1.45 0.03 -0.09 -0.04 2.39 0.84 2yumA9 GLN 54 HE21 -1.94 -0.01 -0.04 -0.04 6.97 4.93 2yumA9 GLN 54 HE22 -1.06 -0.07 -0.01 -0.04 7.69 6.51 2yumA9 VAL 55 H -0.50 0.65 -0.19 -0.55 8.24 7.65 2yumA9 VAL 55 HA -0.20 0.02 0.31 -0.75 4.13 3.52 2yumA9 VAL 55 HB -0.75 0.13 0.12 -0.04 2.12 1.57 2yumA9 VAL 55 HG13 -0.28 -0.03 -0.05 -0.04 0.97 0.57 2yumA9 VAL 55 HG23 -0.64 -0.04 0.02 -0.04 0.95 0.25 2yumA9 GLN 56 H -0.24 0.37 -0.47 -0.55 8.47 7.58 2yumA9 GLN 56 HA -0.02 -0.02 0.46 -0.75 4.36 4.03 2yumA9 GLN 56 HB2 -0.09 0.28 0.20 -0.04 2.15 2.50 2yumA9 GLN 56 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.93 2yumA9 GLN 56 HG2 -0.19 0.20 0.14 -0.04 2.40 2.51 2yumA9 GLN 56 HG3 -0.10 -0.05 0.06 -0.04 2.39 2.26 2yumA9 GLN 56 HE21 -0.08 0.03 -0.00 -0.04 6.97 6.89 2yumA9 GLN 56 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 2yumA9 LYS 57 H -0.03 0.44 -0.14 -0.55 8.42 8.14 2yumA9 LYS 57 HA 0.04 -0.01 0.60 -0.75 4.32 4.20 2yumA9 LYS 57 HB2 0.02 0.09 0.14 -0.04 1.87 2.08 2yumA9 LYS 57 HB3 0.03 -0.02 0.21 -0.04 1.79 1.97 2yumA9 LYS 57 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 2yumA9 LYS 57 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.34 2yumA9 LYS 57 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 2yumA9 LYS 57 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2yumA9 LYS 57 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2yumA9 LYS 57 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2yumA9 TYR 58 H 0.25 0.17 -0.95 -0.55 8.29 7.21 2yumA9 TYR 58 HA -0.06 0.19 0.91 -0.75 4.56 4.84 2yumA9 TYR 58 HB2 0.19 0.07 0.11 -0.04 3.06 3.39 2yumA9 TYR 58 HB3 0.07 -0.03 -0.03 -0.04 2.98 2.96 2yumA9 TYR 58 HD2 -0.07 -0.02 -0.43 -0.04 7.15 6.59 2yumA9 TYR 58 HE2 -0.21 -0.02 -0.02 -0.04 6.85 6.55 2yumA9 PHE 59 H 0.43 0.22 0.20 -0.55 8.34 8.65 2yumA9 PHE 59 HA 0.04 0.23 0.94 -0.75 4.62 5.08 2yumA9 PHE 59 HB2 0.06 -0.01 0.16 -0.04 3.15 3.31 2yumA9 PHE 59 HB3 0.05 -0.01 0.04 -0.04 3.06 3.10 2yumA9 PHE 59 HD2 0.09 0.02 -0.01 -0.04 7.28 7.34 2yumA9 PHE 59 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.40 2yumA9 PHE 59 HZ 0.13 0.02 -0.05 -0.04 7.32 7.38 2yumA9 ILE 60 H 0.19 0.24 0.30 -0.55 8.25 8.43 2yumA9 ILE 60 HA 0.08 0.07 0.53 -0.75 4.18 4.11 2yumA9 ILE 60 HB 0.05 0.21 0.24 -0.04 1.89 2.35 2yumA9 ILE 60 HG12 0.06 -0.00 0.06 -0.04 1.49 1.56 2yumA9 ILE 60 HG13 0.09 -0.05 0.18 -0.04 1.21 1.39 2yumA9 ILE 60 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 2yumA9 ILE 60 HD13 0.02 -0.01 0.06 -0.04 0.88 0.91 2yumA9 LYS 61 H 0.06 0.24 0.03 -0.55 8.42 8.19 2yumA9 LYS 61 HA 0.01 0.01 0.24 -0.75 4.32 3.83 2yumA9 LYS 61 HB2 0.01 -0.11 0.04 -0.04 1.87 1.76 2yumA9 LYS 61 HB3 -0.02 0.05 -0.26 -0.04 1.79 1.52 2yumA9 LYS 61 HG2 -0.03 0.07 -0.21 -0.04 1.46 1.24 2yumA9 LYS 61 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 2yumA9 LYS 61 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 2yumA9 LYS 61 HD3 -0.08 0.11 -0.04 -0.04 1.68 1.63 2yumA9 LYS 61 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.88 2yumA9 LYS 61 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.84 2yumA9 LEU 62 H -0.00 0.02 -0.83 -0.55 8.37 7.01 2yumA9 LEU 62 HA -0.04 -0.03 0.21 -0.75 4.35 3.74 2yumA9 LEU 62 HB2 0.00 0.12 0.03 -0.04 1.64 1.75 2yumA9 LEU 62 HB3 -0.02 -0.09 -0.04 -0.04 1.64 1.44 2yumA9 LEU 62 HG -0.07 -0.03 -0.14 -0.04 1.64 1.37 2yumA9 LEU 62 HD13 -0.08 0.02 0.12 -0.04 0.93 0.95 2yumA9 LEU 62 HD23 -0.09 -0.02 -0.00 -0.04 0.89 0.73 2yumA9 THR 63 H 0.01 0.36 -0.23 -0.55 8.28 7.88 2yumA9 THR 63 HA 0.00 -0.15 0.33 -0.75 4.39 3.82 2yumA9 THR 63 HB 0.02 -0.04 0.13 -0.04 4.32 4.40 2yumA9 THR 63 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 2yumA9 LYS 64 H -0.00 -0.04 0.15 -0.55 8.42 7.98 2yumA9 LYS 64 HA -0.01 0.01 0.41 -0.75 4.32 3.98 2yumA9 LYS 64 HB2 -0.00 -0.07 0.10 -0.04 1.87 1.86 2yumA9 LYS 64 HB3 -0.00 0.08 -0.07 -0.04 1.79 1.76 2yumA9 LYS 64 HG2 -0.01 0.01 0.09 -0.04 1.46 1.51 2yumA9 LYS 64 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 2yumA9 LYS 64 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 2yumA9 LYS 64 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 2yumA9 LYS 64 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 2yumA9 LYS 64 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2yumA9 ALA 65 H -0.01 0.04 0.20 -0.55 8.40 8.09 2yumA9 ALA 65 HA -0.01 0.11 0.63 -0.75 4.34 4.32 2yumA9 ALA 65 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2yumA9 GLY 66 H -0.00 0.03 0.20 -0.55 8.43 8.12 2yumA9 GLY 66 HA2 -0.00 -0.02 0.26 -0.51 4.01 3.74 2yumA9 GLY 66 HA3 -0.00 0.21 0.91 -0.51 4.01 4.62 2yumA9 ILE 67 H -0.00 0.01 0.18 -0.55 8.25 7.89 2yumA9 ILE 67 HA 0.00 0.25 0.95 -0.75 4.18 4.63 2yumA9 ILE 67 HB 0.00 -0.04 0.02 -0.04 1.89 1.83 2yumA9 ILE 67 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 2yumA9 ILE 67 HG13 0.00 -0.06 -0.47 -0.04 1.21 0.64 2yumA9 ILE 67 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 2yumA9 ILE 67 HD13 0.00 0.06 -0.09 -0.04 0.88 0.81 2yumA9 PRO 68 HA -0.00 0.03 0.45 -0.51 4.44 4.42 2yumA9 PRO 68 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2yumA9 PRO 68 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2yumA9 PRO 68 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 2yumA9 PRO 68 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 2yumA9 PRO 68 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2yumA9 PRO 68 HD3 0.00 0.20 0.17 -0.04 3.65 3.97 2yumA9 VAL 69 H -0.00 0.18 0.23 -0.55 8.24 8.10 2yumA9 VAL 69 HA -0.00 0.11 0.90 -0.75 4.13 4.39 2yumA9 VAL 69 HB -0.00 0.01 0.10 -0.04 2.12 2.19 2yumA9 VAL 69 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.78 2yumA9 VAL 69 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.81 2yumA9 SER 70 H -0.00 0.00 0.15 -0.55 8.46 8.07 2yumA9 SER 70 HA -0.00 0.22 0.87 -0.75 4.49 4.82 2yumA9 SER 70 HB2 0.00 -0.06 -0.01 -0.04 3.95 3.84 2yumA9 SER 70 HB3 0.00 0.03 -0.08 -0.04 3.93 3.84 2yumA9 GLY 71 H 0.00 -0.02 0.13 -0.55 8.43 7.99 2yumA9 GLY 71 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 2yumA9 GLY 71 HA3 -0.00 0.23 0.96 -0.51 4.01 4.69 2yumA9 PRO 72 HA 0.00 0.03 0.46 -0.51 4.44 4.43 2yumA9 PRO 72 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 2yumA9 PRO 72 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2yumA9 PRO 72 HG2 0.00 0.08 0.05 -0.04 2.03 2.13 2yumA9 PRO 72 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2yumA9 PRO 72 HD2 0.00 0.15 0.22 -0.04 3.68 4.01 2yumA9 PRO 72 HD3 0.00 -0.02 0.23 -0.04 3.65 3.82 2yumA9 SER 73 H 0.00 0.12 0.17 -0.55 8.46 8.20 2yumA9 SER 73 HA 0.00 -0.02 0.33 -0.75 4.49 4.06 2yumA9 SER 73 HB2 0.01 -0.04 -0.08 -0.04 3.95 3.79 2yumA9 SER 73 HB3 0.01 0.17 0.03 -0.04 3.93 4.09 2yumA9 SER 74 H 0.00 0.09 -0.26 -0.55 8.46 7.74 2yumA9 SER 74 HA 0.00 0.12 0.24 -0.75 4.49 4.10 2yumA9 SER 74 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2yumA9 SER 74 HB3 0.00 0.25 0.07 -0.04 3.93 4.21 2yumA9 GLY 75 H 0.00 -0.02 -0.39 -0.55 8.43 7.48 2yumA9 GLY 75 HA2 0.00 -0.00 0.11 -0.51 4.01 3.61 2yumA9 GLY 75 HA3 0.00 0.13 0.09 -0.51 4.01 3.72