============================================================================= 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. PHE 4 1.000 20.407 3.805 -3.090 -99.200 -91.000 PHE 22 1.000 6.585 -0.858 5.114 -99.200 -91.000 PHE 28 1.000 5.596 0.169 1.523 -99.200 -91.000 TRP 29 1.040 8.954 -0.698 -1.386 -99.200 -91.000 TRP6 29 1.020 7.690 1.340 -1.283 -99.200 -91.000 TYR 32 0.840 4.848 3.338 -4.791 -99.200 -91.000 HIS 41 0.900 -15.725 3.775 -5.634 -99.200 -91.000 HIS 48 0.900 -15.792 8.262 0.471 -99.200 -91.000 TYR 55 0.840 -7.970 -3.471 -4.005 -99.200 -91.000 PHE 63 1.000 -25.141 3.414 1.806 -99.200 -91.000 PHE 70 1.000 -25.587 -7.105 3.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA10 ALA 1 HA 0.01 0.01 0.17 -0.75 4.34 3.78 1wheA10 ALA 1 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.34 1wheA10 ASN 2 H 0.02 0.16 0.06 -0.55 8.53 8.23 1wheA10 ASN 2 HA 0.06 -0.03 0.37 -0.75 4.76 4.40 1wheA10 ASN 2 HB2 0.04 0.01 0.33 -0.04 2.88 3.23 1wheA10 ASN 2 HB3 0.03 0.00 0.10 -0.04 2.79 2.88 1wheA10 ASN 2 HD21 0.01 0.02 -0.10 -0.04 7.03 6.93 1wheA10 ASN 2 HD22 -0.00 0.00 -0.15 -0.04 7.74 7.55 1wheA10 SER 3 H 0.07 0.14 -0.04 -0.55 8.46 8.08 1wheA10 SER 3 HA 0.05 0.23 0.73 -0.75 4.49 4.75 1wheA10 SER 3 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 1wheA10 SER 3 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1wheA10 PHE 4 H 0.20 0.24 -0.59 -0.55 8.34 7.63 1wheA10 PHE 4 HA 0.02 0.17 0.51 -0.75 4.62 4.56 1wheA10 PHE 4 HB2 0.02 0.02 -0.02 -0.04 3.15 3.13 1wheA10 PHE 4 HB3 0.04 -0.03 -0.07 -0.04 3.06 2.95 1wheA10 PHE 4 HD2 0.03 -0.09 0.04 -0.04 7.28 7.22 1wheA10 PHE 4 HE2 0.03 -0.02 0.04 -0.04 7.38 7.39 1wheA10 PHE 4 HZ 0.03 0.01 0.02 -0.04 7.32 7.34 1wheA10 LEU 5 H 0.06 0.11 -0.68 -0.55 8.37 7.32 1wheA10 LEU 5 HA 0.06 0.05 0.35 -0.75 4.35 4.05 1wheA10 LEU 5 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1wheA10 LEU 5 HB3 0.04 0.02 0.07 -0.04 1.64 1.72 1wheA10 LEU 5 HG 0.10 -0.15 -0.01 -0.04 1.64 1.54 1wheA10 LEU 5 HD13 0.04 0.06 0.11 -0.04 0.93 1.10 1wheA10 LEU 5 HD23 0.06 -0.00 0.03 -0.04 0.89 0.93 1wheA10 VAL 8 H -0.28 0.17 0.09 -0.55 8.24 7.67 1wheA10 VAL 8 HA 0.05 -0.16 0.25 -0.75 4.13 3.51 1wheA10 VAL 8 HB 0.07 -0.15 -0.14 -0.04 2.12 1.85 1wheA10 VAL 8 HG13 0.04 -0.05 -0.74 -0.04 0.97 0.18 1wheA10 VAL 8 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 1wheA10 LYS 9 H 0.07 0.04 0.08 -0.55 8.42 8.05 1wheA10 LYS 9 HA 0.01 0.11 0.44 -0.75 4.32 4.11 1wheA10 LYS 9 HB2 0.05 -0.15 0.20 -0.04 1.87 1.92 1wheA10 LYS 9 HB3 0.03 0.08 0.04 -0.04 1.79 1.89 1wheA10 LYS 9 HG2 0.07 -0.05 0.10 -0.04 1.46 1.53 1wheA10 LYS 9 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 1wheA10 LYS 9 HD2 0.02 0.05 0.04 -0.04 1.69 1.76 1wheA10 LYS 9 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 1wheA10 LYS 9 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1wheA10 LYS 9 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1wheA10 GLN 10 H 0.03 -0.09 0.05 -0.55 8.47 7.91 1wheA10 GLN 10 HA 0.01 0.06 0.21 -0.75 4.36 3.88 1wheA10 GLN 10 HB2 0.01 0.01 -0.48 -0.04 2.15 1.65 1wheA10 GLN 10 HB3 0.01 -0.06 0.20 -0.04 2.02 2.13 1wheA10 GLN 10 HG2 0.00 -0.09 0.16 -0.04 2.40 2.44 1wheA10 GLN 10 HG3 -0.00 0.25 0.31 -0.04 2.39 2.91 1wheA10 GLN 10 HE21 -0.00 0.04 0.07 -0.04 6.97 7.04 1wheA10 GLN 10 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.65 1wheA10 GLY 11 H 0.04 -0.08 0.04 -0.55 8.43 7.88 1wheA10 GLY 11 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 1wheA10 GLY 11 HA3 0.02 0.20 0.67 -0.51 4.01 4.38 1wheA10 ASN 12 H 0.02 0.32 0.22 -0.55 8.53 8.55 1wheA10 ASN 12 HA 0.02 0.11 0.43 -0.75 4.76 4.57 1wheA10 ASN 12 HB2 0.05 -0.21 0.12 -0.04 2.88 2.80 1wheA10 ASN 12 HB3 0.06 0.14 0.07 -0.04 2.79 3.02 1wheA10 ASN 12 HD21 0.08 0.00 -0.11 -0.04 7.03 6.96 1wheA10 ASN 12 HD22 0.09 0.03 -0.09 -0.04 7.74 7.73 1wheA10 LEU 13 H 0.03 0.02 0.03 -0.55 8.37 7.91 1wheA10 LEU 13 HA 0.03 0.40 0.69 -0.75 4.35 4.72 1wheA10 LEU 13 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1wheA10 LEU 13 HB3 -0.04 -0.00 0.12 -0.04 1.64 1.68 1wheA10 LEU 13 HG -0.01 0.28 -0.03 -0.04 1.64 1.84 1wheA10 LEU 13 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.71 1wheA10 LEU 13 HD23 -0.09 0.06 0.12 -0.04 0.89 0.94 1wheA10 ARG 15 H 0.07 0.17 0.04 -0.55 8.46 8.20 1wheA10 ARG 15 HA 0.14 0.09 0.14 -0.75 4.34 3.96 1wheA10 ARG 15 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 1wheA10 ARG 15 HB3 0.07 0.05 0.09 -0.04 1.80 1.97 1wheA10 ARG 15 HG2 0.06 -0.02 0.08 -0.04 1.67 1.76 1wheA10 ARG 15 HG3 0.04 0.03 0.05 -0.04 1.67 1.75 1wheA10 ARG 15 HD2 0.09 0.01 0.06 -0.04 3.22 3.33 1wheA10 ARG 15 HD3 0.06 0.02 0.03 -0.04 3.22 3.30 1wheA10 CYS 17 H 0.15 0.24 -0.02 -0.55 8.50 8.32 1wheA10 CYS 17 HA 0.21 -0.13 0.27 -0.75 4.58 4.17 1wheA10 CYS 17 HB2 0.15 0.17 0.08 -0.04 2.97 3.32 1wheA10 CYS 17 HB3 0.96 -0.00 -0.13 -0.04 2.97 3.76 1wheA10 LEU 18 H 0.24 0.32 -4.00 -0.55 8.37 4.38 1wheA10 LEU 18 HA 0.28 0.26 0.62 -0.75 4.35 4.76 1wheA10 LEU 18 HB2 0.46 -0.06 -0.15 -0.04 1.64 1.85 1wheA10 LEU 18 HB3 0.23 0.03 0.10 -0.04 1.64 1.96 1wheA10 LEU 18 HG 0.54 0.01 -0.07 -0.04 1.64 2.08 1wheA10 LEU 18 HD13 0.24 -0.01 0.01 -0.04 0.93 1.13 1wheA10 LEU 18 HD23 0.28 0.02 0.03 -0.04 0.89 1.18 1wheA10 ALA 21 H -0.07 0.10 -0.06 -0.55 8.40 7.83 1wheA10 ALA 21 HA 0.05 0.39 0.02 -0.75 4.34 4.04 1wheA10 ALA 21 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.34 1wheA10 CYS 22 H -0.05 -0.04 0.10 -0.55 8.50 7.97 1wheA10 CYS 22 HA -0.00 0.00 0.30 -0.75 4.58 4.12 1wheA10 CYS 22 HB2 0.21 -0.02 0.09 -0.04 2.97 3.21 1wheA10 CYS 22 HB3 0.10 0.01 0.15 -0.04 2.97 3.19 1wheA10 SER 23 H 0.33 0.10 -0.01 -0.55 8.46 8.34 1wheA10 SER 23 HA 0.15 0.03 0.35 -0.75 4.49 4.27 1wheA10 SER 23 HB2 0.10 0.03 0.03 -0.04 3.95 4.07 1wheA10 SER 23 HB3 0.13 -0.03 -0.02 -0.04 3.93 3.98 1wheA10 LEU 24 H 0.13 0.17 0.22 -0.55 8.37 8.34 1wheA10 LEU 24 HA 0.37 0.09 0.25 -0.75 4.35 4.31 1wheA10 LEU 24 HB2 0.09 0.03 0.18 -0.04 1.64 1.91 1wheA10 LEU 24 HB3 0.19 -0.07 0.15 -0.04 1.64 1.88 1wheA10 LEU 24 HG 0.20 0.17 0.04 -0.04 1.64 2.02 1wheA10 LEU 24 HD13 -0.01 0.06 0.09 -0.04 0.93 1.03 1wheA10 LEU 24 HD23 -0.25 -0.02 0.05 -0.04 0.89 0.64 1wheA10 ALA 27 H 0.06 0.58 0.13 -0.55 8.40 8.62 1wheA10 ALA 27 HA -0.03 -0.07 0.22 -0.75 4.34 3.71 1wheA10 ALA 27 HB3 -0.13 0.08 -0.33 -0.04 1.41 0.99 1wheA10 ARG 28 H -0.03 0.46 2.19 -0.55 8.46 10.52 1wheA10 ARG 28 HA -0.22 -0.01 0.24 -0.75 4.34 3.60 1wheA10 ARG 28 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1wheA10 ARG 28 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 1wheA10 ARG 28 HG2 0.03 -0.06 0.21 -0.04 1.67 1.81 1wheA10 ARG 28 HG3 0.08 -0.02 0.17 -0.04 1.67 1.86 1wheA10 ARG 28 HD2 0.03 -0.08 0.13 -0.04 3.22 3.26 1wheA10 ARG 28 HD3 0.06 -0.10 0.21 -0.04 3.22 3.35 1wheA10 VAL 30 H 0.02 0.15 -0.08 -0.55 8.24 7.78 1wheA10 VAL 30 HA 0.03 -0.13 0.33 -0.75 4.13 3.61 1wheA10 VAL 30 HB 0.02 -0.09 0.17 -0.04 2.12 2.18 1wheA10 VAL 30 HG13 0.02 0.07 0.16 -0.04 0.97 1.19 1wheA10 VAL 30 HG23 0.02 -0.04 0.15 -0.04 0.95 1.03 1wheA10 PHE 31 H 0.10 0.18 0.30 -0.55 8.34 8.37 1wheA10 PHE 31 HA -0.18 0.11 0.61 -0.75 4.62 4.40 1wheA10 PHE 31 HB2 -0.11 0.25 -0.24 -0.04 3.15 3.01 1wheA10 PHE 31 HB3 -0.12 0.15 -0.03 -0.04 3.06 3.02 1wheA10 PHE 31 HD2 -0.25 0.19 -0.05 -0.04 7.28 7.13 1wheA10 PHE 31 HE2 -0.82 -0.09 -0.12 -0.04 7.38 6.31 1wheA10 PHE 31 HZ -3.16 -0.02 -0.12 -0.04 7.32 3.97 1wheA10 ASP 33 H -0.32 0.12 0.10 -0.55 8.40 7.75 1wheA10 ASP 33 HA -0.06 -0.10 0.41 -0.75 4.63 4.12 1wheA10 ASP 33 HB2 -0.12 -0.01 -0.09 -0.04 2.71 2.44 1wheA10 ASP 33 HB3 -0.03 -0.13 0.00 -0.04 2.70 2.50 1wheA10 ALA 34 H 0.00 0.11 0.15 -0.55 8.40 8.11 1wheA10 ALA 34 HA 0.05 0.27 0.53 -0.75 4.34 4.44 1wheA10 ALA 34 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1wheA10 GLN 36 H 0.08 0.10 -0.14 -0.55 8.47 7.96 1wheA10 GLN 36 HA 0.17 -0.03 0.28 -0.75 4.36 4.02 1wheA10 GLN 36 HB2 0.10 -0.06 -0.07 -0.04 2.15 2.07 1wheA10 GLN 36 HB3 0.42 0.06 -0.19 -0.04 2.02 2.27 1wheA10 GLN 36 HG2 0.23 0.01 -0.01 -0.04 2.40 2.58 1wheA10 GLN 36 HG3 0.10 -0.00 0.03 -0.04 2.39 2.48 1wheA10 GLN 36 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1wheA10 GLN 36 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.58 1wheA10 THR 37 H 0.23 0.33 -0.69 -0.55 8.28 7.59 1wheA10 THR 37 HA -0.00 -0.06 0.27 -0.75 4.39 3.83 1wheA10 THR 37 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 1wheA10 THR 37 HG23 0.16 0.08 0.13 -0.04 1.22 1.55 1wheA10 ASP 38 H 0.11 0.02 -0.72 -0.55 8.40 7.26 1wheA10 ASP 38 HA 0.07 0.10 0.40 -0.75 4.63 4.44 1wheA10 ASP 38 HB2 0.06 -0.03 -0.03 -0.04 2.71 2.68 1wheA10 ASP 38 HB3 0.04 0.02 0.03 -0.04 2.70 2.76 1wheA10 PHE 40 H 0.29 0.11 0.08 -0.55 8.34 8.27 1wheA10 PHE 40 HA 0.17 -0.08 0.28 -0.75 4.62 4.23 1wheA10 PHE 40 HB2 0.25 -0.14 -0.05 -0.04 3.15 3.18 1wheA10 PHE 40 HB3 0.08 0.14 -0.33 -0.04 3.06 2.91 1wheA10 PHE 40 HD2 -0.38 -0.03 -0.13 -0.04 7.28 6.70 1wheA10 PHE 40 HE2 -1.11 0.01 -0.17 -0.04 7.38 6.06 1wheA10 PHE 40 HZ -1.84 -0.04 -0.23 -0.04 7.32 5.17 1wheA10 TRP 41 H 0.18 0.13 -0.28 -0.55 7.97 7.46 1wheA10 TRP 41 HA -0.65 0.04 0.49 -0.75 4.62 3.75 1wheA10 TRP 41 HB2 -0.28 0.08 0.11 -0.04 3.23 3.09 1wheA10 TRP 41 HB3 -0.20 -0.14 0.18 -0.04 3.23 3.02 1wheA10 TRP 41 HD1 -0.11 -0.01 0.01 -0.04 7.22 7.07 1wheA10 TRP 41 HE1 -0.04 0.07 -0.13 -0.04 10.20 10.05 1wheA10 TRP 41 HE3 -2.30 0.04 -0.67 -0.04 7.59 4.62 1wheA10 TRP 41 HZ2 0.04 -0.04 -0.69 -0.04 7.44 6.71 1wheA10 TRP 41 HZ3 -0.90 -0.02 -0.15 -0.04 7.13 6.02 1wheA10 TRP 41 HH2 -0.08 -0.05 -0.21 -0.04 7.19 6.81 1wheA10 SER 42 H 0.18 0.14 0.09 -0.55 8.46 8.32 1wheA10 SER 42 HA 0.03 -0.06 0.37 -0.75 4.49 4.07 1wheA10 SER 42 HB2 0.05 0.06 0.15 -0.04 3.95 4.17 1wheA10 SER 42 HB3 0.04 0.10 -0.24 -0.04 3.93 3.78 1wheA10 LYS 43 H -0.13 -0.08 -0.32 -0.55 8.42 7.33 1wheA10 LYS 43 HA -0.22 -0.06 0.26 -0.75 4.32 3.55 1wheA10 LYS 43 HB2 -0.07 -0.00 -0.49 -0.04 1.87 1.27 1wheA10 LYS 43 HB3 -0.09 0.04 0.41 -0.04 1.79 2.10 1wheA10 LYS 43 HG2 -0.14 -0.02 0.00 -0.04 1.46 1.27 1wheA10 LYS 43 HG3 -0.08 -0.05 -0.03 -0.04 1.46 1.27 1wheA10 LYS 43 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1wheA10 LYS 43 HD3 -0.09 0.02 0.03 -0.04 1.68 1.60 1wheA10 LYS 43 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.84 1wheA10 LYS 43 HE3 -0.10 -0.00 -0.03 -0.04 2.99 2.81 1wheA10 TYR 44 H -0.65 -0.11 -0.07 -0.55 8.29 6.91 1wheA10 TYR 44 HA -0.45 0.24 0.33 -0.75 4.56 3.93 1wheA10 TYR 44 HB2 -2.27 -0.03 0.08 -0.04 3.06 0.80 1wheA10 TYR 44 HB3 -1.16 -0.04 0.13 -0.04 2.98 1.87 1wheA10 TYR 44 HD2 -0.49 0.08 -0.18 -0.04 7.15 6.53 1wheA10 TYR 44 HE2 -0.03 -0.04 -0.08 -0.04 6.85 6.65 1wheA10 LYS 45 H -0.02 0.35 0.33 -0.55 8.42 8.52 1wheA10 LYS 45 HA -0.26 0.02 0.87 -0.75 4.32 4.19 1wheA10 LYS 45 HB2 -0.13 -0.10 0.08 -0.04 1.87 1.68 1wheA10 LYS 45 HB3 -0.14 0.19 -0.05 -0.04 1.79 1.76 1wheA10 LYS 45 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 1wheA10 LYS 45 HG3 -0.03 -0.03 0.08 -0.04 1.46 1.44 1wheA10 LYS 45 HD2 -0.02 -0.07 -0.18 -0.04 1.69 1.38 1wheA10 LYS 45 HD3 -0.04 0.14 -0.55 -0.04 1.68 1.19 1wheA10 LYS 45 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.84 1wheA10 LYS 45 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.85 1wheA10 ASP 46 H -0.10 0.12 0.12 -0.55 8.40 8.00 1wheA10 ASP 46 HA 0.08 -0.02 0.47 -0.75 4.63 4.41 1wheA10 ASP 46 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 1wheA10 ASP 46 HB3 -0.02 0.05 0.17 -0.04 2.70 2.85 1wheA10 GLY 47 H 0.08 0.07 0.25 -0.55 8.43 8.29 1wheA10 GLY 47 HA2 0.03 0.25 0.75 -0.51 4.01 4.53 1wheA10 GLY 47 HA3 0.09 0.13 0.41 -0.51 4.01 4.13 1wheA10 ASP 48 H 0.01 0.06 -0.35 -0.55 8.40 7.58 1wheA10 ASP 48 HA -0.03 0.03 0.17 -0.75 4.63 4.04 1wheA10 ASP 48 HB2 -0.02 0.17 -0.62 -0.04 2.71 2.20 1wheA10 ASP 48 HB3 -0.05 -0.08 0.16 -0.04 2.70 2.68 1wheA10 GLN 49 H 0.02 -0.04 -0.52 -0.55 8.47 7.38 1wheA10 GLN 49 HA -0.73 0.10 0.20 -0.75 4.36 3.17 1wheA10 GLN 49 HB2 -0.01 -0.09 -0.09 -0.04 2.15 1.91 1wheA10 GLN 49 HB3 0.05 -0.05 -0.13 -0.04 2.02 1.86 1wheA10 GLN 49 HG2 0.41 0.34 -0.22 -0.04 2.40 2.89 1wheA10 GLN 49 HG3 0.22 -0.11 -0.07 -0.04 2.39 2.40 1wheA10 GLN 49 HE21 0.11 -0.10 -0.26 -0.04 6.97 6.68 1wheA10 GLN 49 HE22 0.16 0.16 -0.10 -0.04 7.69 7.87 1wheA10 CYS 50 H -0.13 0.03 -0.46 -0.55 8.50 7.40 1wheA10 CYS 50 HA -0.18 0.10 0.78 -0.75 4.58 4.52 1wheA10 CYS 50 HB2 -0.09 -0.05 -0.01 -0.04 2.97 2.78 1wheA10 CYS 50 HB3 -0.14 0.04 0.16 -0.04 2.97 2.99 1wheA10 GLU 51 H -0.17 0.40 -0.22 -0.55 8.60 8.07 1wheA10 GLU 51 HA -0.08 0.09 0.63 -0.75 4.29 4.17 1wheA10 GLU 51 HB2 -0.06 -0.05 0.10 -0.04 2.09 2.04 1wheA10 GLU 51 HB3 -0.09 0.24 0.17 -0.04 1.99 2.27 1wheA10 GLU 51 HG2 -0.05 -0.13 0.07 -0.04 2.34 2.19 1wheA10 GLU 51 HG3 -0.04 0.05 -0.30 -0.04 2.34 2.01 1wheA10 GLY 52 H -0.06 0.15 0.05 -0.55 8.43 8.03 1wheA10 GLY 52 HA2 -0.01 0.17 0.57 -0.51 4.01 4.22 1wheA10 GLY 52 HA3 -0.01 -0.00 0.26 -0.51 4.01 3.75 1wheA10 HIS 53 H -0.04 -0.05 -0.96 -0.55 8.41 6.82 1wheA10 HIS 53 HA -0.08 -0.04 0.21 -0.75 4.63 3.96 1wheA10 HIS 53 HB2 -0.06 -0.00 -0.48 -0.04 3.26 2.68 1wheA10 HIS 53 HB3 -0.06 0.10 0.29 -0.04 3.20 3.49 1wheA10 HIS 53 HD2 -0.08 -0.03 -0.03 -0.04 6.97 6.78 1wheA10 HIS 53 HE1 -0.11 -0.11 -0.20 -0.04 7.75 7.29 1wheA10 PRO 54 HA -0.01 0.08 0.21 -0.51 4.44 4.21 1wheA10 PRO 54 HB2 0.04 0.00 -0.14 -0.04 2.28 2.14 1wheA10 PRO 54 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1wheA10 PRO 54 HG2 -0.20 0.03 0.00 -0.04 2.03 1.82 1wheA10 PRO 54 HG3 -0.26 0.11 0.11 -0.04 2.03 1.94 1wheA10 PRO 54 HD2 0.00 0.06 0.16 -0.04 3.68 3.87 1wheA10 PRO 54 HD3 -0.08 -0.10 0.11 -0.04 3.65 3.53 1wheA10 CYS 55 H 0.04 -0.03 -0.70 -0.55 8.50 7.27 1wheA10 CYS 55 HA -0.06 0.02 0.46 -0.75 4.58 4.26 1wheA10 CYS 55 HB2 -0.29 0.05 -0.22 -0.04 2.97 2.47 1wheA10 CYS 55 HB3 -0.09 0.03 -0.07 -0.04 2.97 2.80 1wheA10 LEU 56 H -0.10 0.24 0.14 -0.55 8.37 8.11 1wheA10 LEU 56 HA -0.13 0.12 0.53 -0.75 4.35 4.12 1wheA10 LEU 56 HB2 -0.06 0.24 -0.19 -0.04 1.64 1.59 1wheA10 LEU 56 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 1wheA10 LEU 56 HG -0.06 0.04 0.13 -0.04 1.64 1.71 1wheA10 LEU 56 HD13 -0.04 -0.05 -0.01 -0.04 0.93 0.79 1wheA10 LEU 56 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.70 1wheA10 ASN 57 H -0.09 0.14 0.13 -0.55 8.53 8.16 1wheA10 ASN 57 HA -0.14 0.01 0.30 -0.75 4.76 4.18 1wheA10 ASN 57 HB2 -0.32 0.17 -0.13 -0.04 2.88 2.56 1wheA10 ASN 57 HB3 -0.86 -0.06 0.16 -0.04 2.79 1.99 1wheA10 ASN 57 HD21 0.02 0.03 -0.41 -0.04 7.03 6.63 1wheA10 ASN 57 HD22 0.13 -0.08 -0.04 -0.04 7.74 7.72 1wheA10 GLN 58 H -0.27 0.10 -0.39 -0.55 8.47 7.36 1wheA10 GLN 58 HA -0.37 0.03 0.26 -0.75 4.36 3.53 1wheA10 GLN 58 HB2 -0.22 -0.15 -0.64 -0.04 2.15 1.10 1wheA10 GLN 58 HB3 -0.28 0.04 0.24 -0.04 2.02 1.98 1wheA10 GLN 58 HG2 -0.13 -0.04 0.08 -0.04 2.40 2.27 1wheA10 GLN 58 HG3 -0.14 0.04 0.10 -0.04 2.39 2.35 1wheA10 GLN 58 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.88 1wheA10 GLN 58 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 1wheA10 GLY 59 H -0.35 0.35 -0.61 -0.55 8.43 7.28 1wheA10 GLY 59 HA2 -0.21 -0.13 0.29 -0.51 4.01 3.44 1wheA10 GLY 59 HA3 -0.17 0.13 0.37 -0.51 4.01 3.83 1wheA10 HIS 60 H 0.06 0.28 0.22 -0.55 8.41 8.43 1wheA10 HIS 60 HA 0.11 0.25 0.90 -0.75 4.63 5.13 1wheA10 HIS 60 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.17 1wheA10 HIS 60 HB3 0.03 -0.02 -0.13 -0.04 3.20 3.04 1wheA10 HIS 60 HD2 -0.01 -0.05 -0.18 -0.04 6.97 6.68 1wheA10 HIS 60 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 1wheA10 CYS 61 H 0.17 0.25 0.09 -0.55 8.50 8.47 1wheA10 CYS 61 HA 0.11 0.21 0.96 -0.75 4.58 5.10 1wheA10 CYS 61 HB2 0.04 -0.05 -0.04 -0.04 2.97 2.88 1wheA10 CYS 61 HB3 0.10 0.03 -0.02 -0.04 2.97 3.05 1wheA10 LYS 62 H 0.09 0.18 -0.05 -0.55 8.42 8.09 1wheA10 LYS 62 HA 0.06 0.17 0.38 -0.75 4.32 4.17 1wheA10 LYS 62 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 1wheA10 LYS 62 HB3 0.05 0.03 0.02 -0.04 1.79 1.84 1wheA10 LYS 62 HG2 0.06 0.01 -0.11 -0.04 1.46 1.38 1wheA10 LYS 62 HG3 0.04 0.02 -0.07 -0.04 1.46 1.41 1wheA10 LYS 62 HD2 0.07 -0.07 -0.57 -0.04 1.69 1.08 1wheA10 LYS 62 HD3 0.03 0.03 -0.19 -0.04 1.68 1.51 1wheA10 LYS 62 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1wheA10 LYS 62 HE3 0.03 0.05 -0.09 -0.04 2.99 2.93 1wheA10 GLY 64 H 0.20 0.36 0.34 -0.55 8.43 8.79 1wheA10 GLY 64 HA2 0.12 -0.08 0.25 -0.51 4.01 3.79 1wheA10 GLY 64 HA3 0.12 -0.08 0.09 -0.51 4.01 3.63 1wheA10 ILE 65 H 0.17 0.06 0.07 -0.55 8.25 8.00 1wheA10 ILE 65 HA 0.15 -0.07 0.41 -0.75 4.18 3.91 1wheA10 ILE 65 HB 0.15 -0.02 0.24 -0.04 1.89 2.22 1wheA10 ILE 65 HG12 -0.15 0.02 -0.02 -0.04 1.49 1.30 1wheA10 ILE 65 HG13 0.11 -0.09 0.07 -0.04 1.21 1.25 1wheA10 ILE 65 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 1wheA10 ILE 65 HD13 0.17 -0.01 -0.01 -0.04 0.88 0.99 1wheA10 GLY 66 H 0.13 -0.01 0.26 -0.55 8.43 8.27 1wheA10 GLY 66 HA2 0.08 0.03 0.40 -0.51 4.01 4.01 1wheA10 GLY 66 HA3 0.08 0.22 0.75 -0.51 4.01 4.55 1wheA10 ASP 67 H 0.07 0.19 -0.39 -0.55 8.40 7.72 1wheA10 ASP 67 HA -0.31 0.21 0.85 -0.75 4.63 4.62 1wheA10 ASP 67 HB2 -0.03 -0.01 -0.02 -0.04 2.71 2.60 1wheA10 ASP 67 HB3 -0.14 -0.00 0.03 -0.04 2.70 2.55 1wheA10 TYR 68 H -0.71 0.27 0.19 -0.55 8.29 7.49 1wheA10 TYR 68 HA 0.05 0.03 0.62 -0.75 4.56 4.50 1wheA10 TYR 68 HB2 0.04 0.03 0.03 -0.04 3.06 3.12 1wheA10 TYR 68 HB3 0.04 0.08 -0.11 -0.04 2.98 2.96 1wheA10 TYR 68 HD2 0.03 0.06 -0.37 -0.04 7.15 6.83 1wheA10 TYR 68 HE2 0.02 0.05 -0.03 -0.04 6.85 6.85 1wheA10 THR 69 H 0.20 0.07 0.19 -0.55 8.28 8.19 1wheA10 THR 69 HA 0.11 0.23 0.83 -0.75 4.39 4.81 1wheA10 THR 69 HB 0.06 0.08 0.10 -0.04 4.32 4.53 1wheA10 THR 69 HG23 0.03 0.05 0.00 -0.04 1.22 1.25 1wheA10 CYS 70 H 0.07 0.24 0.21 -0.55 8.50 8.46 1wheA10 CYS 70 HA 0.08 0.24 0.88 -0.75 4.58 5.02 1wheA10 CYS 70 HB2 0.04 -0.01 -0.06 -0.04 2.97 2.91 1wheA10 CYS 70 HB3 0.01 0.04 -0.09 -0.04 2.97 2.90 1wheA10 THR 71 H 0.05 0.32 0.27 -0.55 8.28 8.37 1wheA10 THR 71 HA 0.04 0.18 0.93 -0.75 4.39 4.79 1wheA10 THR 71 HB 0.11 0.09 0.05 -0.04 4.32 4.53 1wheA10 THR 71 HG23 0.10 0.01 -0.21 -0.04 1.22 1.08 1wheA10 CYS 72 H 0.05 0.17 0.12 -0.55 8.50 8.29 1wheA10 CYS 72 HA -0.03 0.15 0.75 -0.75 4.58 4.69 1wheA10 CYS 72 HB2 0.16 0.44 -0.21 -0.04 2.97 3.31 1wheA10 CYS 72 HB3 0.19 -0.07 -0.24 -0.04 2.97 2.81 1wheA10 ALA 73 H -0.26 0.19 0.04 -0.55 8.40 7.83 1wheA10 ALA 73 HA 0.09 0.06 0.25 -0.75 4.34 3.98 1wheA10 ALA 73 HB3 -0.15 0.01 0.05 -0.04 1.41 1.28 1wheA10 GLU 74 H 0.17 0.12 0.13 -0.55 8.60 8.48 1wheA10 GLU 74 HA 0.10 0.11 0.44 -0.75 4.29 4.19 1wheA10 GLU 74 HB2 0.08 0.02 0.15 -0.04 2.09 2.30 1wheA10 GLU 74 HB3 0.11 -0.07 0.15 -0.04 1.99 2.14 1wheA10 GLU 74 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 1wheA10 GLU 74 HG3 0.05 0.02 -0.36 -0.04 2.34 2.00 1wheA10 GLY 75 H 0.25 0.04 -0.23 -0.55 8.43 7.93 1wheA10 GLY 75 HA2 -0.06 0.20 0.69 -0.51 4.01 4.34 1wheA10 GLY 75 HA3 -0.19 -0.08 0.35 -0.51 4.01 3.58 1wheA10 PHE 76 H 0.20 0.64 -0.63 -0.55 8.34 8.00 1wheA10 PHE 76 HA 0.05 0.17 1.00 -0.75 4.62 5.08 1wheA10 PHE 76 HB2 0.02 -0.02 -0.20 -0.04 3.15 2.91 1wheA10 PHE 76 HB3 0.01 0.10 0.02 -0.04 3.06 3.15 1wheA10 PHE 76 HD2 0.02 -0.04 -0.35 -0.04 7.28 6.87 1wheA10 PHE 76 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.26 1wheA10 PHE 76 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1wheA10 GLU 77 H 0.18 0.57 0.28 -0.55 8.60 9.08 1wheA10 GLU 77 HA 0.08 0.13 0.59 -0.75 4.29 4.34 1wheA10 GLU 77 HB2 0.07 -0.10 0.16 -0.04 2.09 2.18 1wheA10 GLU 77 HB3 0.08 0.15 -0.26 -0.04 1.99 1.91 1wheA10 GLU 77 HG2 0.14 0.08 -0.10 -0.04 2.34 2.41 1wheA10 GLU 77 HG3 0.18 -0.07 -0.34 -0.04 2.34 2.08 1wheA10 GLY 78 H 0.03 0.18 0.13 -0.55 8.43 8.23 1wheA10 GLY 78 HA2 -0.03 0.07 0.36 -0.51 4.01 3.90 1wheA10 GLY 78 HA3 -0.31 0.12 0.83 -0.51 4.01 4.15 1wheA10 LYS 79 H -0.14 0.17 0.14 -0.55 8.42 8.04 1wheA10 LYS 79 HA -0.04 0.13 0.41 -0.75 4.32 4.07 1wheA10 LYS 79 HB2 -0.06 0.01 0.20 -0.04 1.87 1.98 1wheA10 LYS 79 HB3 -0.08 -0.05 0.16 -0.04 1.79 1.78 1wheA10 LYS 79 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 1wheA10 LYS 79 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1wheA10 LYS 79 HD2 -0.02 0.02 0.06 -0.04 1.69 1.71 1wheA10 LYS 79 HD3 -0.00 0.02 0.00 -0.04 1.68 1.65 1wheA10 LYS 79 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1wheA10 LYS 79 HE3 -0.03 -0.01 -0.42 -0.04 2.99 2.48 1wheA10 ASN 80 H -0.16 0.08 -0.03 -0.55 8.53 7.86 1wheA10 ASN 80 HA -0.05 0.20 0.48 -0.75 4.76 4.63 1wheA10 ASN 80 HB2 -0.14 -0.10 0.04 -0.04 2.88 2.65 1wheA10 ASN 80 HB3 -0.07 0.07 0.14 -0.04 2.79 2.90 1wheA10 ASN 80 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.95 1wheA10 ASN 80 HD22 -0.02 0.04 0.01 -0.04 7.74 7.72 1wheA10 CYS 81 H -0.13 0.13 -1.41 -0.55 8.50 6.54 1wheA10 CYS 81 HA -0.02 0.14 -0.19 -0.75 4.58 3.76 1wheA10 CYS 81 HB2 -0.05 0.24 -0.26 -0.04 2.97 2.86 1wheA10 CYS 81 HB3 0.04 -0.09 -0.02 -0.04 2.97 2.86 1wheA10 GLU 82 H -0.29 -0.13 -0.67 -0.55 8.60 6.97 1wheA10 GLU 82 HA 0.01 0.10 0.32 -0.75 4.29 3.97 1wheA10 GLU 82 HB2 -0.14 -0.02 -0.01 -0.04 2.09 1.88 1wheA10 GLU 82 HB3 -0.40 -0.04 -0.05 -0.04 1.99 1.46 1wheA10 GLU 82 HG2 0.17 0.01 0.12 -0.04 2.34 2.60 1wheA10 GLU 82 HG3 0.04 0.02 0.10 -0.04 2.34 2.46 1wheA10 PHE 83 H -0.04 0.18 -0.77 -0.55 8.34 7.16 1wheA10 PHE 83 HA 0.03 0.17 0.86 -0.75 4.62 4.92 1wheA10 PHE 83 HB2 0.03 0.09 0.03 -0.04 3.15 3.26 1wheA10 PHE 83 HB3 0.00 0.04 -0.08 -0.04 3.06 2.97 1wheA10 PHE 83 HD2 0.02 0.19 -0.37 -0.04 7.28 7.08 1wheA10 PHE 83 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 1wheA10 PHE 83 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1wheA10 SER 84 H 0.16 0.22 0.02 -0.55 8.46 8.32 1wheA10 SER 84 HA -0.41 0.12 0.77 -0.75 4.49 4.21 1wheA10 SER 84 HB2 -0.10 0.14 0.06 -0.04 3.95 4.01 1wheA10 SER 84 HB3 -0.21 -0.03 0.05 -0.04 3.93 3.70 1wheA10 THR 85 H -0.28 0.32 0.13 -0.55 8.28 7.90 1wheA10 THR 85 HA -0.08 -0.01 0.31 -0.75 4.39 3.85 1wheA10 THR 85 HB -0.07 -0.03 -0.01 -0.04 4.32 4.17 1wheA10 THR 85 HG23 -0.06 0.01 -0.21 -0.04 1.22 0.92 1wheA10 ARG 86 H -0.31 0.11 -0.07 -0.55 8.46 7.64 1wheA10 ARG 86 HA -0.09 0.06 0.18 -0.75 4.34 3.74 1wheA10 ARG 86 HB2 -0.25 -0.00 0.09 -0.04 1.90 1.70 1wheA10 ARG 86 HB3 -0.09 0.03 0.04 -0.04 1.80 1.73 1wheA10 ARG 86 HG2 -0.04 0.02 0.02 -0.04 1.67 1.63 1wheA10 ARG 86 HG3 -0.07 0.00 0.00 -0.04 1.67 1.56 1wheA10 ARG 86 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 1wheA10 ARG 86 HD3 -0.07 -0.06 0.04 -0.04 3.22 3.09