============================================================================= 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 20 0.840 -1.227 0.202 -4.299 -99.200 -91.000 HIS 43 0.900 1.529 -7.141 5.131 -99.200 -91.000 PHE 49 1.000 3.714 7.174 7.187 -99.200 -91.000 TRP 61 1.040 -9.263 -4.722 -2.311 -99.200 -91.000 TRP6 61 1.020 -7.538 -3.716 -3.619 -99.200 -91.000 PHE 67 1.000 -1.910 6.407 -2.861 -99.200 -91.000 TRP 77 1.040 6.474 -2.069 0.995 -99.200 -91.000 TRP6 77 1.020 7.946 -0.883 -0.476 -99.200 -91.000 TRP 81 1.040 5.471 -0.794 5.355 -99.200 -91.000 TRP6 81 1.020 7.192 -1.588 6.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1noeA10 ALA 0 HA 0.06 -0.06 0.17 -0.75 4.34 3.76 1noeA10 ALA 0 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 1noeA10 SER 1 H 0.10 -0.01 0.07 -0.55 8.46 8.07 1noeA10 SER 1 HA 0.10 0.08 0.49 -0.75 4.49 4.40 1noeA10 SER 1 HB2 0.06 -0.01 0.12 -0.04 3.95 4.07 1noeA10 SER 1 HB3 0.07 -0.01 -0.01 -0.04 3.93 3.95 1noeA10 ALA 2 H 0.04 0.17 0.15 -0.55 8.40 8.21 1noeA10 ALA 2 HA 0.04 0.20 0.80 -0.75 4.34 4.63 1noeA10 ALA 2 HB3 0.07 0.02 -0.04 -0.04 1.41 1.43 1noeA10 PRO 3 HA -0.24 0.12 0.57 -0.51 4.44 4.37 1noeA10 PRO 3 HB2 -0.34 -0.13 0.06 -0.04 2.28 1.83 1noeA10 PRO 3 HB3 -0.35 0.12 0.09 -0.04 2.02 1.84 1noeA10 PRO 3 HG2 -1.10 -0.11 0.06 -0.04 2.03 0.83 1noeA10 PRO 3 HG3 -1.21 0.12 0.01 -0.04 2.03 0.91 1noeA10 PRO 3 HD2 -1.96 0.15 0.19 -0.04 3.68 2.02 1noeA10 PRO 3 HD3 -1.94 0.19 0.12 -0.04 3.65 1.98 1noeA10 ALA 4 H -0.14 0.16 0.15 -0.55 8.40 8.02 1noeA10 ALA 4 HA -0.09 0.12 0.34 -0.75 4.34 3.96 1noeA10 ALA 4 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1noeA10 ASN 5 H -0.15 0.02 -0.23 -0.55 8.53 7.61 1noeA10 ASN 5 HA -0.05 0.11 0.43 -0.75 4.76 4.50 1noeA10 ASN 5 HB2 -0.05 -0.10 -0.07 -0.04 2.88 2.63 1noeA10 ASN 5 HB3 -0.05 0.06 -0.01 -0.04 2.79 2.75 1noeA10 ASN 5 HD21 -0.09 -0.23 -0.03 -0.04 7.03 6.65 1noeA10 ASN 5 HD22 -0.14 0.13 -0.07 -0.04 7.74 7.62 1noeA10 ALA 6 H -0.33 0.03 -0.16 -0.55 8.40 7.39 1noeA10 ALA 6 HA -0.61 0.07 0.30 -0.75 4.34 3.34 1noeA10 ALA 6 HB3 -0.31 0.05 -0.11 -0.04 1.41 1.00 1noeA10 VAL 7 H 0.00 0.09 -0.31 -0.55 8.24 7.47 1noeA10 VAL 7 HA 0.10 -0.09 0.37 -0.75 4.13 3.76 1noeA10 VAL 7 HB -0.20 0.16 0.24 -0.04 2.12 2.29 1noeA10 VAL 7 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 1noeA10 VAL 7 HG23 -0.04 -0.04 -0.29 -0.04 0.95 0.54 1noeA10 ALA 8 H 0.13 0.01 0.11 -0.55 8.40 8.11 1noeA10 ALA 8 HA 0.13 0.13 0.43 -0.75 4.34 4.27 1noeA10 ALA 8 HB3 0.08 -0.02 -0.00 -0.04 1.41 1.43 1noeA10 ALA 9 H 0.13 0.14 0.17 -0.55 8.40 8.29 1noeA10 ALA 9 HA 0.19 0.20 0.61 -0.75 4.34 4.58 1noeA10 ALA 9 HB3 0.07 0.00 0.13 -0.04 1.41 1.58 1noeA10 ASP 10 H 0.09 0.06 -0.12 -0.55 8.40 7.89 1noeA10 ASP 10 HA 0.07 0.17 0.32 -0.75 4.63 4.45 1noeA10 ASP 10 HB2 0.05 -0.00 0.02 -0.04 2.71 2.74 1noeA10 ASP 10 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 1noeA10 ASP 11 H 0.14 0.50 -0.69 -0.55 8.40 7.80 1noeA10 ASP 11 HA 0.05 0.12 0.66 -0.75 4.63 4.71 1noeA10 ASP 11 HB2 0.17 0.33 0.14 -0.04 2.71 3.31 1noeA10 ASP 11 HB3 0.08 -0.14 0.02 -0.04 2.70 2.62 1noeA10 ALA 12 H 0.01 0.20 0.17 -0.55 8.40 8.23 1noeA10 ALA 12 HA 0.02 0.12 0.28 -0.75 4.34 4.01 1noeA10 ALA 12 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1noeA10 THR 13 H -0.09 0.09 -0.16 -0.55 8.28 7.58 1noeA10 THR 13 HA -0.10 0.09 0.43 -0.75 4.39 4.05 1noeA10 THR 13 HB -0.64 0.02 -0.03 -0.04 4.32 3.63 1noeA10 THR 13 HG23 -0.73 0.03 -0.04 -0.04 1.22 0.45 1noeA10 ALA 14 H 0.14 0.21 -0.33 -0.55 8.40 7.88 1noeA10 ALA 14 HA 0.46 -0.04 0.41 -0.75 4.34 4.42 1noeA10 ALA 14 HB3 0.37 -0.00 0.12 -0.04 1.41 1.85 1noeA10 ILE 15 H 0.11 0.45 -0.31 -0.55 8.25 7.95 1noeA10 ILE 15 HA 0.10 0.06 0.44 -0.75 4.18 4.03 1noeA10 ILE 15 HB 0.05 0.08 0.14 -0.04 1.89 2.12 1noeA10 ILE 15 HG12 0.08 0.03 -0.02 -0.04 1.49 1.54 1noeA10 ILE 15 HG13 0.08 0.08 -0.14 -0.04 1.21 1.19 1noeA10 ILE 15 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1noeA10 ILE 15 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 1noeA10 ALA 16 H 0.06 0.58 0.05 -0.55 8.40 8.53 1noeA10 ALA 16 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1noeA10 ALA 16 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1noeA10 LEU 17 H 0.12 0.62 -0.08 -0.55 8.37 8.49 1noeA10 LEU 17 HA 0.07 0.11 0.46 -0.75 4.35 4.24 1noeA10 LEU 17 HB2 0.33 0.10 0.05 -0.04 1.64 2.08 1noeA10 LEU 17 HB3 0.17 -0.11 -0.01 -0.04 1.64 1.65 1noeA10 LEU 17 HG 0.32 -0.09 -0.05 -0.04 1.64 1.77 1noeA10 LEU 17 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 1noeA10 LEU 17 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1noeA10 LYS 18 H 0.14 0.39 -0.62 -0.55 8.42 7.78 1noeA10 LYS 18 HA 0.15 0.12 0.35 -0.75 4.32 4.20 1noeA10 LYS 18 HB2 0.22 -0.06 0.29 -0.04 1.87 2.28 1noeA10 LYS 18 HB3 0.19 -0.11 0.20 -0.04 1.79 2.03 1noeA10 LYS 18 HG2 0.11 0.16 0.07 -0.04 1.46 1.76 1noeA10 LYS 18 HG3 0.11 0.13 -0.27 -0.04 1.46 1.39 1noeA10 LYS 18 HD2 0.16 -0.07 0.00 -0.04 1.69 1.75 1noeA10 LYS 18 HD3 0.13 -0.07 0.03 -0.04 1.68 1.72 1noeA10 LYS 18 HE2 0.08 0.04 0.00 -0.04 2.99 3.08 1noeA10 LYS 18 HE3 0.08 -0.06 0.00 -0.04 2.99 2.98 1noeA10 TYR 19 H 0.29 0.59 0.09 -0.55 8.29 8.71 1noeA10 TYR 19 HA 0.10 0.18 0.65 -0.75 4.56 4.74 1noeA10 TYR 19 HB2 0.01 -0.05 -0.03 -0.04 3.06 2.95 1noeA10 TYR 19 HB3 0.15 -0.03 0.18 -0.04 2.98 3.24 1noeA10 TYR 19 HD2 0.05 0.02 -0.18 -0.04 7.15 7.00 1noeA10 TYR 19 HE2 0.08 0.17 -0.05 -0.04 6.85 7.00 1noeA10 ASN 20 H 0.05 0.75 0.40 -0.55 8.53 9.18 1noeA10 ASN 20 HA -0.22 0.11 0.92 -0.75 4.76 4.81 1noeA10 ASN 20 HB2 0.04 0.02 0.13 -0.04 2.88 3.02 1noeA10 ASN 20 HB3 -0.05 0.03 0.05 -0.04 2.79 2.78 1noeA10 ASN 20 HD21 -0.08 0.47 0.08 -0.04 7.03 7.46 1noeA10 ASN 20 HD22 -0.05 0.00 -0.05 -0.04 7.74 7.60 1noeA10 GLN 21 H -0.46 0.25 0.08 -0.55 8.47 7.79 1noeA10 GLN 21 HA -0.38 0.02 0.49 -0.75 4.36 3.74 1noeA10 GLN 21 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 1noeA10 GLN 21 HB3 -0.04 -0.06 0.11 -0.04 2.02 2.00 1noeA10 GLN 21 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.25 1noeA10 GLN 21 HG3 0.26 -0.01 0.12 -0.04 2.39 2.72 1noeA10 GLN 21 HE21 0.46 0.18 0.06 -0.04 6.97 7.64 1noeA10 GLN 21 HE22 0.29 -0.04 0.00 -0.04 7.69 7.90 1noeA10 ASP 22 H -0.13 0.04 -0.26 -0.55 8.40 7.50 1noeA10 ASP 22 HA -0.09 0.25 0.80 -0.75 4.63 4.83 1noeA10 ASP 22 HB2 -0.05 0.09 0.05 -0.04 2.71 2.77 1noeA10 ASP 22 HB3 -0.07 -0.03 0.17 -0.04 2.70 2.74 1noeA10 ALA 23 H -0.09 0.79 0.35 -0.55 8.40 8.90 1noeA10 ALA 23 HA -0.10 -0.03 0.44 -0.75 4.34 3.91 1noeA10 ALA 23 HB3 -0.11 0.04 -0.02 -0.04 1.41 1.29 1noeA10 THR 24 H -0.11 -0.00 -0.25 -0.55 8.28 7.37 1noeA10 THR 24 HA -0.15 0.15 0.47 -0.75 4.39 4.10 1noeA10 THR 24 HB -0.10 0.03 0.07 -0.04 4.32 4.29 1noeA10 THR 24 HG23 -0.11 0.01 0.06 -0.04 1.22 1.14 1noeA10 LYS 25 H -0.10 -0.05 -0.24 -0.55 8.42 7.48 1noeA10 LYS 25 HA -0.08 0.12 0.55 -0.75 4.32 4.15 1noeA10 LYS 25 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.83 1noeA10 LYS 25 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.74 1noeA10 LYS 25 HG2 -0.05 0.05 -0.01 -0.04 1.46 1.40 1noeA10 LYS 25 HG3 -0.06 -0.08 -0.01 -0.04 1.46 1.27 1noeA10 LYS 25 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1noeA10 LYS 25 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1noeA10 LYS 25 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 1noeA10 LYS 25 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 1noeA10 SER 26 H -0.13 0.33 -0.16 -0.55 8.46 7.95 1noeA10 SER 26 HA -0.08 -0.04 0.39 -0.75 4.49 4.01 1noeA10 SER 26 HB2 -0.08 0.09 0.12 -0.04 3.95 4.04 1noeA10 SER 26 HB3 -0.35 0.25 0.10 -0.04 3.93 3.89 1noeA10 GLU 27 H -0.09 0.15 0.19 -0.55 8.60 8.31 1noeA10 GLU 27 HA -0.13 0.11 0.49 -0.75 4.29 4.00 1noeA10 GLU 27 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 1noeA10 GLU 27 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 1noeA10 GLU 27 HG2 0.16 -0.04 -0.08 -0.04 2.34 2.34 1noeA10 GLU 27 HG3 0.21 0.06 0.03 -0.04 2.34 2.60 1noeA10 ARG 28 H -0.85 0.06 -0.51 -0.55 8.46 6.61 1noeA10 ARG 28 HA -1.62 -0.01 0.30 -0.75 4.34 2.26 1noeA10 ARG 28 HB2 -1.74 0.02 0.01 -0.04 1.90 0.15 1noeA10 ARG 28 HB3 -2.74 -0.05 -0.00 -0.04 1.80 -1.03 1noeA10 ARG 28 HG2 -0.63 0.10 -0.06 -0.04 1.67 1.03 1noeA10 ARG 28 HG3 -0.60 -0.05 -0.21 -0.04 1.67 0.78 1noeA10 ARG 28 HD2 -0.72 0.20 0.03 -0.04 3.22 2.70 1noeA10 ARG 28 HD3 -0.65 -0.14 0.02 -0.04 3.22 2.41 1noeA10 VAL 29 H -0.42 0.38 -0.32 -0.55 8.24 7.34 1noeA10 VAL 29 HA -0.23 -0.03 0.33 -0.75 4.13 3.45 1noeA10 VAL 29 HB -0.17 0.04 0.05 -0.04 2.12 2.00 1noeA10 VAL 29 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.75 1noeA10 VAL 29 HG23 -0.21 0.03 0.01 -0.04 0.95 0.74 1noeA10 ALA 30 H -0.18 0.29 -0.21 -0.55 8.40 7.75 1noeA10 ALA 30 HA -0.06 0.06 0.51 -0.75 4.34 4.10 1noeA10 ALA 30 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 1noeA10 ALA 31 H -0.12 0.52 -0.02 -0.55 8.40 8.23 1noeA10 ALA 31 HA 0.07 0.01 0.33 -0.75 4.34 3.99 1noeA10 ALA 31 HB3 0.17 -0.04 -0.03 -0.04 1.41 1.47 1noeA10 ALA 32 H -0.09 0.63 -0.11 -0.55 8.40 8.28 1noeA10 ALA 32 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1noeA10 ALA 32 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 1noeA10 ARG 33 H 0.19 -0.01 0.03 -0.55 8.46 8.12 1noeA10 ARG 33 HA 0.22 0.11 0.65 -0.75 4.34 4.57 1noeA10 ARG 33 HB2 0.54 -0.07 0.09 -0.04 1.90 2.42 1noeA10 ARG 33 HB3 0.55 0.07 0.03 -0.04 1.80 2.41 1noeA10 ARG 33 HG2 0.43 -0.11 -0.03 -0.04 1.67 1.92 1noeA10 ARG 33 HG3 0.27 0.08 0.06 -0.04 1.67 2.04 1noeA10 ARG 33 HD2 0.54 -0.01 -0.10 -0.04 3.22 3.60 1noeA10 ARG 33 HD3 0.45 -0.17 -0.02 -0.04 3.22 3.44 1noeA10 PRO 34 HA 0.12 0.15 0.39 -0.51 4.44 4.59 1noeA10 PRO 34 HB2 0.09 -0.08 0.15 -0.04 2.28 2.40 1noeA10 PRO 34 HB3 0.09 0.07 0.11 -0.04 2.02 2.25 1noeA10 PRO 34 HG2 0.12 -0.01 -0.02 -0.04 2.03 2.08 1noeA10 PRO 34 HG3 0.09 0.04 0.08 -0.04 2.03 2.20 1noeA10 PRO 34 HD2 0.20 0.02 0.20 -0.04 3.68 4.06 1noeA10 PRO 34 HD3 0.14 0.22 0.22 -0.04 3.65 4.18 1noeA10 GLY 35 H 0.10 0.13 0.04 -0.55 8.43 8.15 1noeA10 GLY 35 HA2 0.08 -0.01 0.39 -0.51 4.01 3.97 1noeA10 GLY 35 HA3 0.15 0.05 0.50 -0.51 4.01 4.21 1noeA10 LEU 36 H 0.32 0.70 -0.28 -0.55 8.37 8.57 1noeA10 LEU 36 HA 0.11 0.09 0.61 -0.75 4.35 4.41 1noeA10 LEU 36 HB2 0.40 -0.12 -0.17 -0.04 1.64 1.71 1noeA10 LEU 36 HB3 0.21 0.13 -0.16 -0.04 1.64 1.78 1noeA10 LEU 36 HG 0.10 -0.03 0.08 -0.04 1.64 1.74 1noeA10 LEU 36 HD13 0.10 -0.00 0.01 -0.04 0.93 0.99 1noeA10 LEU 36 HD23 0.17 0.03 0.02 -0.04 0.89 1.08 1noeA10 PRO 37 HA -0.01 0.20 0.34 -0.51 4.44 4.47 1noeA10 PRO 37 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 1noeA10 PRO 37 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1noeA10 PRO 37 HG2 -0.02 -0.07 0.03 -0.04 2.03 1.92 1noeA10 PRO 37 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 1noeA10 PRO 37 HD2 0.04 0.11 0.15 -0.04 3.68 3.93 1noeA10 PRO 37 HD3 0.04 0.15 0.15 -0.04 3.65 3.94 1noeA10 PRO 38 HA -0.31 0.08 0.20 -0.51 4.44 3.89 1noeA10 PRO 38 HB2 -0.30 -0.02 -0.25 -0.04 2.28 1.67 1noeA10 PRO 38 HB3 -0.28 0.13 -0.09 -0.04 2.02 1.74 1noeA10 PRO 38 HG2 -0.13 -0.04 0.10 -0.04 2.03 1.92 1noeA10 PRO 38 HG3 -0.12 0.22 0.13 -0.04 2.03 2.23 1noeA10 PRO 38 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 1noeA10 PRO 38 HD3 -0.06 0.26 0.20 -0.04 3.65 4.01 1noeA10 GLU 39 H -0.15 0.09 -0.28 -0.55 8.60 7.72 1noeA10 GLU 39 HA -0.19 0.09 0.31 -0.75 4.29 3.74 1noeA10 GLU 39 HB2 -0.09 -0.02 -0.01 -0.04 2.09 1.93 1noeA10 GLU 39 HB3 -0.10 0.02 0.01 -0.04 1.99 1.88 1noeA10 GLU 39 HG2 -0.09 0.00 0.01 -0.04 2.34 2.23 1noeA10 GLU 39 HG3 -0.12 0.04 0.03 -0.04 2.34 2.25 1noeA10 GLU 40 H -0.10 0.44 -0.45 -0.55 8.60 7.93 1noeA10 GLU 40 HA 0.01 0.09 0.57 -0.75 4.29 4.21 1noeA10 GLU 40 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 1noeA10 GLU 40 HB3 0.07 -0.04 0.13 -0.04 1.99 2.11 1noeA10 GLU 40 HG2 0.00 0.02 -0.11 -0.04 2.34 2.21 1noeA10 GLU 40 HG3 -0.02 -0.08 -0.10 -0.04 2.34 2.09 1noeA10 GLN 41 H -0.24 0.61 -0.40 -0.55 8.47 7.88 1noeA10 GLN 41 HA -0.41 0.08 0.83 -0.75 4.36 4.11 1noeA10 GLN 41 HB2 -0.70 0.03 0.07 -0.04 2.15 1.51 1noeA10 GLN 41 HB3 -2.04 -0.13 -0.04 -0.04 2.02 -0.23 1noeA10 GLN 41 HG2 -1.15 0.04 -0.33 -0.04 2.40 0.92 1noeA10 GLN 41 HG3 -0.47 0.07 -0.39 -0.04 2.39 1.56 1noeA10 GLN 41 HE21 -0.03 0.61 -0.14 -0.04 6.97 7.36 1noeA10 GLN 41 HE22 0.14 0.03 0.03 -0.04 7.69 7.86 1noeA10 HIS 42 H 0.22 0.30 0.14 -0.55 8.41 8.52 1noeA10 HIS 42 HA 0.22 0.09 0.36 -0.75 4.63 4.54 1noeA10 HIS 42 HB2 0.06 0.15 0.33 -0.04 3.26 3.76 1noeA10 HIS 42 HB3 0.00 0.13 0.14 -0.04 3.20 3.43 1noeA10 HIS 42 HD2 0.00 0.06 -0.11 -0.04 6.97 6.89 1noeA10 HIS 42 HE1 0.02 0.02 -0.12 -0.04 7.75 7.63 1noeA10 CYS 43 H 0.26 0.76 0.21 -0.55 8.50 9.18 1noeA10 CYS 43 HA 0.20 -0.06 0.33 -0.75 4.58 4.30 1noeA10 CYS 43 HB2 0.09 0.13 0.08 -0.04 2.97 3.24 1noeA10 CYS 43 HB3 0.05 -0.02 -0.11 -0.04 2.97 2.85 1noeA10 ALA 44 H 0.04 0.69 0.00 -0.55 8.40 8.58 1noeA10 ALA 44 HA -0.04 0.02 0.37 -0.75 4.34 3.93 1noeA10 ALA 44 HB3 -0.24 -0.00 -0.00 -0.04 1.41 1.12 1noeA10 ASN 45 H -0.06 0.44 -0.47 -0.55 8.53 7.90 1noeA10 ASN 45 HA -0.03 0.10 0.59 -0.75 4.76 4.67 1noeA10 ASN 45 HB2 0.60 -0.04 0.09 -0.04 2.88 3.49 1noeA10 ASN 45 HB3 0.33 -0.07 0.18 -0.04 2.79 3.19 1noeA10 ASN 45 HD21 0.26 0.42 0.12 -0.04 7.03 7.79 1noeA10 ASN 45 HD22 0.20 -0.07 -0.08 -0.04 7.74 7.75 1noeA10 CYS 46 H 0.01 0.57 -0.28 -0.55 8.50 8.25 1noeA10 CYS 46 HA -0.83 0.19 0.32 -0.75 4.58 3.50 1noeA10 CYS 46 HB2 0.15 -0.08 -0.01 -0.04 2.97 3.00 1noeA10 CYS 46 HB3 -0.05 0.13 0.17 -0.04 2.97 3.18 1noeA10 GLN 47 H -0.83 0.81 0.16 -0.55 8.47 8.07 1noeA10 GLN 47 HA -0.41 -0.03 0.36 -0.75 4.36 3.52 1noeA10 GLN 47 HB2 -0.80 0.19 -0.02 -0.04 2.15 1.48 1noeA10 GLN 47 HB3 -1.64 -0.03 0.08 -0.04 2.02 0.39 1noeA10 GLN 47 HG2 -0.34 -0.20 -0.22 -0.04 2.40 1.61 1noeA10 GLN 47 HG3 -0.38 0.03 -0.01 -0.04 2.39 1.99 1noeA10 GLN 47 HE21 -0.14 0.55 -0.06 -0.04 6.97 7.28 1noeA10 GLN 47 HE22 -0.08 -0.07 -0.02 -0.04 7.69 7.48 1noeA10 PHE 48 H -1.01 0.18 -0.12 -0.55 8.34 6.84 1noeA10 PHE 48 HA -0.07 0.11 0.17 -0.75 4.62 4.08 1noeA10 PHE 48 HB2 -0.07 -0.05 -0.04 -0.04 3.15 2.96 1noeA10 PHE 48 HB3 -0.04 -0.08 0.07 -0.04 3.06 2.97 1noeA10 PHE 48 HD2 -0.09 0.00 -0.08 -0.04 7.28 7.07 1noeA10 PHE 48 HE2 -0.10 0.09 -0.12 -0.04 7.38 7.21 1noeA10 PHE 48 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.16 1noeA10 MET 49 H -0.11 0.24 -0.58 -0.55 8.47 7.46 1noeA10 MET 49 HA 0.01 -0.10 0.51 -0.75 4.52 4.19 1noeA10 MET 49 HB2 -0.01 -0.15 0.07 -0.04 2.15 2.02 1noeA10 MET 49 HB3 -0.06 0.27 0.10 -0.04 2.03 2.29 1noeA10 MET 49 HG2 -0.00 0.09 -0.08 -0.04 2.63 2.59 1noeA10 MET 49 HG3 -0.01 -0.07 -0.24 -0.04 2.56 2.20 1noeA10 MET 49 HE3 -0.00 -0.02 -0.14 -0.04 2.10 1.90 1noeA10 GLN 50 H 0.01 0.67 0.27 -0.55 8.47 8.88 1noeA10 GLN 50 HA 0.00 0.12 0.69 -0.75 4.36 4.42 1noeA10 GLN 50 HB2 0.03 0.04 -0.25 -0.04 2.15 1.93 1noeA10 GLN 50 HB3 0.02 -0.17 -0.08 -0.04 2.02 1.75 1noeA10 GLN 50 HG2 0.02 0.05 -0.21 -0.04 2.40 2.22 1noeA10 GLN 50 HG3 0.04 0.11 -0.39 -0.04 2.39 2.11 1noeA10 GLN 50 HE21 0.05 0.45 -0.03 -0.04 6.97 7.40 1noeA10 GLN 50 HE22 0.04 -0.00 0.03 -0.04 7.69 7.71 1noeA10 ALA 51 H 0.01 0.09 0.16 -0.55 8.40 8.11 1noeA10 ALA 51 HA 0.02 0.16 0.85 -0.75 4.34 4.62 1noeA10 ALA 51 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1noeA10 ASP 52 H 0.02 0.02 0.08 -0.55 8.40 7.97 1noeA10 ASP 52 HA 0.02 0.12 0.35 -0.75 4.63 4.36 1noeA10 ASP 52 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1noeA10 ASP 52 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 1noeA10 ALA 53 H 0.03 0.66 -0.10 -0.55 8.40 8.44 1noeA10 ALA 53 HA 0.03 0.10 0.64 -0.75 4.34 4.35 1noeA10 ALA 53 HB3 0.05 0.03 -0.14 -0.04 1.41 1.30 1noeA10 ALA 54 H 0.02 0.11 0.11 -0.55 8.40 8.10 1noeA10 ALA 54 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1noeA10 ALA 54 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1noeA10 GLY 55 H 0.02 0.40 0.51 -0.55 8.43 8.82 1noeA10 GLY 55 HA2 0.02 -0.00 0.31 -0.51 4.01 3.82 1noeA10 GLY 55 HA3 0.01 0.10 0.73 -0.51 4.01 4.34 1noeA10 ALA 56 H 0.04 0.39 0.14 -0.55 8.40 8.42 1noeA10 ALA 56 HA 0.10 0.21 0.51 -0.75 4.34 4.41 1noeA10 ALA 56 HB3 0.06 -0.06 0.21 -0.04 1.41 1.58 1noeA10 THR 57 H 0.15 0.84 0.38 -0.55 8.28 9.11 1noeA10 THR 57 HA 0.08 0.10 0.37 -0.75 4.39 4.18 1noeA10 THR 57 HB 0.08 0.16 0.02 -0.04 4.32 4.55 1noeA10 THR 57 HG23 0.20 -0.01 -0.04 -0.04 1.22 1.33 1noeA10 ASP 58 H 0.08 0.16 0.12 -0.55 8.40 8.22 1noeA10 ASP 58 HA 0.05 0.12 -0.10 -0.75 4.63 3.94 1noeA10 ASP 58 HB2 0.04 0.02 0.12 -0.04 2.71 2.84 1noeA10 ASP 58 HB3 0.04 -0.03 0.14 -0.04 2.70 2.81 1noeA10 GLU 59 H 0.07 0.07 0.02 -0.55 8.60 8.22 1noeA10 GLU 59 HA -0.16 0.03 0.54 -0.75 4.29 3.95 1noeA10 GLU 59 HB2 0.11 -0.04 0.06 -0.04 2.09 2.18 1noeA10 GLU 59 HB3 -0.60 0.05 -0.00 -0.04 1.99 1.40 1noeA10 GLU 59 HG2 -0.14 -0.01 0.09 -0.04 2.34 2.24 1noeA10 GLU 59 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 1noeA10 TRP 60 H 0.19 0.29 -0.65 -0.55 7.97 7.25 1noeA10 TRP 60 HA 0.03 0.22 0.76 -0.75 4.62 4.88 1noeA10 TRP 60 HB2 0.02 -0.07 0.05 -0.04 3.23 3.19 1noeA10 TRP 60 HB3 0.02 0.01 -0.07 -0.04 3.23 3.15 1noeA10 TRP 60 HD1 0.03 -0.09 -0.14 -0.04 7.22 6.98 1noeA10 TRP 60 HE1 0.03 0.33 0.03 -0.04 10.20 10.55 1noeA10 TRP 60 HE3 0.04 0.02 -0.73 -0.04 7.59 6.87 1noeA10 TRP 60 HZ2 0.05 0.06 0.04 -0.04 7.44 7.55 1noeA10 TRP 60 HZ3 0.16 0.12 0.04 -0.04 7.13 7.40 1noeA10 TRP 60 HH2 0.12 0.03 0.09 -0.04 7.19 7.39 1noeA10 LYS 61 H 0.12 0.43 0.21 -0.55 8.42 8.63 1noeA10 LYS 61 HA 0.09 0.08 0.75 -0.75 4.32 4.49 1noeA10 LYS 61 HB2 0.03 -0.04 0.05 -0.04 1.87 1.86 1noeA10 LYS 61 HB3 0.03 0.21 0.16 -0.04 1.79 2.15 1noeA10 LYS 61 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1noeA10 LYS 61 HG3 0.03 -0.03 0.12 -0.04 1.46 1.54 1noeA10 LYS 61 HD2 0.07 -0.00 -0.17 -0.04 1.69 1.54 1noeA10 LYS 61 HD3 0.05 0.07 -0.29 -0.04 1.68 1.47 1noeA10 LYS 61 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.87 1noeA10 LYS 61 HE3 0.04 -0.14 -0.29 -0.04 2.99 2.57 1noeA10 GLY 62 H 0.04 0.49 0.20 -0.55 8.43 8.61 1noeA10 GLY 62 HA2 0.03 0.09 0.87 -0.51 4.01 4.49 1noeA10 GLY 62 HA3 0.04 0.03 0.22 -0.51 4.01 3.79 1noeA10 CYS 63 H -0.02 0.20 0.05 -0.55 8.50 8.18 1noeA10 CYS 63 HA -0.02 0.16 0.62 -0.75 4.58 4.59 1noeA10 CYS 63 HB2 -0.42 0.05 -0.04 -0.04 2.97 2.52 1noeA10 CYS 63 HB3 0.02 -0.09 -0.09 -0.04 2.97 2.77 1noeA10 GLN 64 H 0.10 0.15 0.02 -0.55 8.47 8.18 1noeA10 GLN 64 HA 0.06 0.14 0.48 -0.75 4.36 4.28 1noeA10 GLN 64 HB2 0.13 0.20 0.15 -0.04 2.15 2.58 1noeA10 GLN 64 HB3 0.05 -0.11 0.07 -0.04 2.02 1.99 1noeA10 GLN 64 HG2 0.02 -0.03 -0.15 -0.04 2.40 2.20 1noeA10 GLN 64 HG3 0.05 0.04 0.02 -0.04 2.39 2.47 1noeA10 GLN 64 HE21 -0.07 -0.04 -0.07 -0.04 6.97 6.74 1noeA10 GLN 64 HE22 -0.15 0.01 -0.04 -0.04 7.69 7.47 1noeA10 LEU 65 H 0.19 0.06 -0.16 -0.55 8.37 7.92 1noeA10 LEU 65 HA 0.03 0.23 0.59 -0.75 4.35 4.44 1noeA10 LEU 65 HB2 -0.06 0.02 0.12 -0.04 1.64 1.68 1noeA10 LEU 65 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 1noeA10 LEU 65 HG 0.13 -0.02 -0.16 -0.04 1.64 1.55 1noeA10 LEU 65 HD13 -0.16 0.00 -0.01 -0.04 0.93 0.71 1noeA10 LEU 65 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1noeA10 PHE 66 H 0.27 0.19 -0.61 -0.55 8.34 7.64 1noeA10 PHE 66 HA -0.03 0.19 0.73 -0.75 4.62 4.75 1noeA10 PHE 66 HB2 -0.05 -0.11 0.01 -0.04 3.15 2.95 1noeA10 PHE 66 HB3 -0.06 0.01 -0.05 -0.04 3.06 2.92 1noeA10 PHE 66 HD2 -0.08 -0.12 -0.23 -0.04 7.28 6.81 1noeA10 PHE 66 HE2 -0.04 0.01 -0.18 -0.04 7.38 7.13 1noeA10 PHE 66 HZ 0.01 0.09 -0.26 -0.04 7.32 7.11 1noeA10 PRO 67 HA 0.05 0.11 0.44 -0.51 4.44 4.53 1noeA10 PRO 67 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 1noeA10 PRO 67 HB3 0.02 0.08 0.04 -0.04 2.02 2.13 1noeA10 PRO 67 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1noeA10 PRO 67 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 1noeA10 PRO 67 HD2 -0.01 0.11 0.03 -0.04 3.68 3.77 1noeA10 PRO 67 HD3 0.02 0.12 -0.38 -0.04 3.65 3.37 1noeA10 GLY 68 H 0.03 0.08 0.12 -0.55 8.43 8.11 1noeA10 GLY 68 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 1noeA10 GLY 68 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1noeA10 LYS 69 H 0.04 0.59 -0.32 -0.55 8.42 8.18 1noeA10 LYS 69 HA -0.00 0.03 0.50 -0.75 4.32 4.09 1noeA10 LYS 69 HB2 0.10 0.03 -0.11 -0.04 1.87 1.85 1noeA10 LYS 69 HB3 0.04 -0.16 -0.04 -0.04 1.79 1.58 1noeA10 LYS 69 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 1noeA10 LYS 69 HG3 0.03 0.11 0.05 -0.04 1.46 1.61 1noeA10 LYS 69 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1noeA10 LYS 69 HD3 0.08 -0.09 0.06 -0.04 1.68 1.69 1noeA10 LYS 69 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1noeA10 LYS 69 HE3 0.02 -0.06 0.06 -0.04 2.99 2.98 1noeA10 LEU 70 H 0.01 0.07 -0.10 -0.55 8.37 7.81 1noeA10 LEU 70 HA 0.10 0.22 0.68 -0.75 4.35 4.59 1noeA10 LEU 70 HB2 0.04 -0.19 -0.09 -0.04 1.64 1.36 1noeA10 LEU 70 HB3 0.35 0.09 -0.31 -0.04 1.64 1.73 1noeA10 LEU 70 HG 0.02 -0.03 -0.60 -0.04 1.64 0.99 1noeA10 LEU 70 HD13 0.03 0.02 -0.21 -0.04 0.93 0.73 1noeA10 LEU 70 HD23 0.08 0.02 -0.52 -0.04 0.89 0.44 1noeA10 ILE 71 H 0.09 0.67 0.17 -0.55 8.25 8.64 1noeA10 ILE 71 HA 0.10 0.19 0.73 -0.75 4.18 4.45 1noeA10 ILE 71 HB -0.12 0.05 -0.11 -0.04 1.89 1.67 1noeA10 ILE 71 HG12 -0.20 -0.05 -0.26 -0.04 1.49 0.93 1noeA10 ILE 71 HG13 -0.12 -0.09 -0.28 -0.04 1.21 0.67 1noeA10 ILE 71 HG23 -0.97 -0.01 -0.16 -0.04 0.93 -0.25 1noeA10 ILE 71 HD13 0.00 0.03 -0.45 -0.04 0.88 0.42 1noeA10 ASN 72 H 0.30 0.17 0.14 -0.55 8.53 8.59 1noeA10 ASN 72 HA -1.04 0.31 0.84 -0.75 4.76 4.12 1noeA10 ASN 72 HB2 -1.33 0.05 0.18 -0.04 2.88 1.73 1noeA10 ASN 72 HB3 -0.32 0.06 0.18 -0.04 2.79 2.67 1noeA10 ASN 72 HD21 -1.68 0.01 0.03 -0.04 7.03 5.35 1noeA10 ASN 72 HD22 -0.64 0.01 0.06 -0.04 7.74 7.13 1noeA10 VAL 73 H -0.30 0.83 0.38 -0.55 8.24 8.60 1noeA10 VAL 73 HA 0.00 -0.00 0.31 -0.75 4.13 3.69 1noeA10 VAL 73 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 1noeA10 VAL 73 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 1noeA10 VAL 73 HG23 -0.06 0.03 0.08 -0.04 0.95 0.96 1noeA10 ASN 74 H -0.15 0.13 -0.25 -0.55 8.53 7.72 1noeA10 ASN 74 HA 0.06 0.13 0.70 -0.75 4.76 4.90 1noeA10 ASN 74 HB2 -0.14 0.04 0.14 -0.04 2.88 2.88 1noeA10 ASN 74 HB3 -0.14 -0.04 0.26 -0.04 2.79 2.83 1noeA10 ASN 74 HD21 -0.10 0.03 0.05 -0.04 7.03 6.98 1noeA10 ASN 74 HD22 -0.05 0.00 0.01 -0.04 7.74 7.66 1noeA10 GLY 75 H 0.03 0.44 -0.41 -0.55 8.43 7.94 1noeA10 GLY 75 HA2 -0.02 0.04 0.55 -0.51 4.01 4.07 1noeA10 GLY 75 HA3 0.04 -0.02 0.40 -0.51 4.01 3.93 1noeA10 TRP 76 H 0.15 0.66 0.24 -0.55 7.97 8.46 1noeA10 TRP 76 HA 0.10 -0.01 0.50 -0.75 4.62 4.46 1noeA10 TRP 76 HB2 -0.10 0.20 -0.21 -0.04 3.23 3.08 1noeA10 TRP 76 HB3 -0.08 -0.06 -0.04 -0.04 3.23 3.01 1noeA10 TRP 76 HD1 -0.66 -0.01 -0.48 -0.04 7.22 6.03 1noeA10 TRP 76 HE1 -0.74 0.01 -0.06 -0.04 10.20 9.37 1noeA10 TRP 76 HE3 -0.00 0.03 -0.39 -0.04 7.59 7.18 1noeA10 TRP 76 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.36 1noeA10 TRP 76 HZ3 0.03 0.07 -0.16 -0.04 7.13 7.02 1noeA10 TRP 76 HH2 0.04 0.03 -0.14 -0.04 7.19 7.08 1noeA10 SER 77 H -0.73 0.20 0.11 -0.55 8.46 7.50 1noeA10 SER 77 HA 0.06 0.43 0.47 -0.75 4.49 4.69 1noeA10 SER 77 HB2 0.07 0.17 -0.29 -0.04 3.95 3.86 1noeA10 SER 77 HB3 0.10 -0.10 -0.25 -0.04 3.93 3.64 1noeA10 ALA 78 H -0.12 0.82 0.25 -0.55 8.40 8.81 1noeA10 ALA 78 HA -0.50 -0.06 0.56 -0.75 4.34 3.59 1noeA10 ALA 78 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1noeA10 SER 79 H -0.15 0.15 0.15 -0.55 8.46 8.06 1noeA10 SER 79 HA 0.05 0.02 0.29 -0.75 4.49 4.11 1noeA10 SER 79 HB2 -0.02 0.08 0.17 -0.04 3.95 4.14 1noeA10 SER 79 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 1noeA10 TRP 80 H -0.19 0.30 -0.25 -0.55 7.97 7.29 1noeA10 TRP 80 HA -0.18 -0.04 0.28 -0.75 4.62 3.92 1noeA10 TRP 80 HB2 -0.99 0.11 0.12 -0.04 3.23 2.42 1noeA10 TRP 80 HB3 -0.21 -0.08 0.02 -0.04 3.23 2.91 1noeA10 TRP 80 HD1 -0.13 -0.09 -0.27 -0.04 7.22 6.69 1noeA10 TRP 80 HE1 0.01 0.26 -0.27 -0.04 10.20 10.16 1noeA10 TRP 80 HE3 0.17 -0.07 -0.01 -0.04 7.59 7.64 1noeA10 TRP 80 HZ2 0.03 0.08 0.01 -0.04 7.44 7.53 1noeA10 TRP 80 HZ3 0.10 0.32 0.02 -0.04 7.13 7.54 1noeA10 TRP 80 HH2 0.06 0.02 -0.03 -0.04 7.19 7.20 1noeA10 THR 81 H 0.21 0.02 -0.00 -0.55 8.28 7.95 1noeA10 THR 81 HA -0.42 -0.04 0.44 -0.75 4.39 3.62 1noeA10 THR 81 HB -0.54 0.05 0.36 -0.04 4.32 4.15 1noeA10 THR 81 HG23 -0.27 0.02 0.02 -0.04 1.22 0.95 1noeA10 LEU 82 H -1.00 0.10 0.12 -0.55 8.37 7.04 1noeA10 LEU 82 HA -1.14 0.24 0.47 -0.75 4.35 3.16 1noeA10 LEU 82 HB2 -0.18 0.02 0.14 -0.04 1.64 1.57 1noeA10 LEU 82 HB3 -0.22 -0.06 0.07 -0.04 1.64 1.39 1noeA10 LEU 82 HG 0.27 0.03 -0.07 -0.04 1.64 1.83 1noeA10 LEU 82 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1noeA10 LEU 82 HD23 0.06 0.03 0.05 -0.04 0.89 0.99 1noeA10 LYS 83 H -0.32 0.63 0.21 -0.55 8.42 8.39 1noeA10 LYS 83 HA -0.38 0.02 0.16 -0.75 4.32 3.36 1noeA10 LYS 83 HB2 -0.25 0.10 -0.74 -0.04 1.87 0.93 1noeA10 LYS 83 HB3 -0.15 -0.03 0.05 -0.04 1.79 1.62 1noeA10 LYS 83 HG2 -0.13 -0.19 0.02 -0.04 1.46 1.12 1noeA10 LYS 83 HG3 -0.19 0.00 -0.10 -0.04 1.46 1.13 1noeA10 LYS 83 HD2 -0.12 0.14 -0.14 -0.04 1.69 1.52 1noeA10 LYS 83 HD3 -0.09 -0.10 -0.01 -0.04 1.68 1.44 1noeA10 LYS 83 HE2 -0.07 -0.09 -0.00 -0.04 2.99 2.79 1noeA10 LYS 83 HE3 -0.09 -0.15 0.02 -0.04 2.99 2.73 1noeA10 ALA 84 H -0.27 0.62 0.40 -0.55 8.40 8.60 1noeA10 ALA 84 HA -0.10 0.07 0.65 -0.75 4.34 4.21 1noeA10 ALA 84 HB3 -0.11 -0.00 0.16 -0.04 1.41 1.41 1noeA10 GLY 85 H -0.11 0.46 -0.36 -0.55 8.43 7.88 1noeA10 GLY 85 HA2 -0.06 0.01 0.06 -0.51 4.01 3.52 1noeA10 GLY 85 HA3 -0.09 0.13 0.34 -0.51 4.01 3.87