============================================================================= 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 19.807 3.533 -3.699 -99.200 -91.000 PHE 22 1.000 6.655 -0.514 5.820 -99.200 -91.000 PHE 28 1.000 5.467 -0.742 2.310 -99.200 -91.000 TRP 29 1.040 8.030 -4.742 0.093 -99.200 -91.000 TRP6 29 1.020 8.084 -2.394 -0.403 -99.200 -91.000 TYR 32 0.840 6.133 -0.085 -4.561 -99.200 -91.000 HIS 41 0.900 -13.651 2.146 -9.550 -99.200 -91.000 HIS 48 0.900 -13.760 9.305 -4.276 -99.200 -91.000 TYR 55 0.840 -7.714 -1.792 -1.898 -99.200 -91.000 PHE 63 1.000 -25.706 3.352 0.059 -99.200 -91.000 PHE 70 1.000 -24.137 -6.264 4.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA3 ALA 1 HA 0.01 -0.01 0.15 -0.75 4.34 3.74 1wheA3 ALA 1 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 1wheA3 ASN 2 H 0.04 0.38 0.16 -0.55 8.53 8.57 1wheA3 ASN 2 HA 0.04 0.07 0.33 -0.75 4.76 4.44 1wheA3 ASN 2 HB2 0.04 0.04 -0.53 -0.04 2.88 2.39 1wheA3 ASN 2 HB3 0.09 -0.21 0.07 -0.04 2.79 2.69 1wheA3 ASN 2 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 1wheA3 ASN 2 HD22 0.02 -0.07 0.08 -0.04 7.74 7.73 1wheA3 SER 3 H 0.07 0.20 0.06 -0.55 8.46 8.24 1wheA3 SER 3 HA 0.06 0.19 0.88 -0.75 4.49 4.87 1wheA3 SER 3 HB2 0.03 0.03 0.16 -0.04 3.95 4.12 1wheA3 SER 3 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 1wheA3 PHE 4 H 0.21 0.18 -0.11 -0.55 8.34 8.06 1wheA3 PHE 4 HA 0.02 0.15 0.59 -0.75 4.62 4.62 1wheA3 PHE 4 HB2 0.02 0.00 0.09 -0.04 3.15 3.22 1wheA3 PHE 4 HB3 0.03 0.04 0.08 -0.04 3.06 3.17 1wheA3 PHE 4 HD2 0.03 0.06 -0.06 -0.04 7.28 7.27 1wheA3 PHE 4 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.26 1wheA3 PHE 4 HZ 0.03 -0.05 -0.05 -0.04 7.32 7.21 1wheA3 LEU 5 H 0.13 0.05 -0.23 -0.55 8.37 7.77 1wheA3 LEU 5 HA -0.05 0.07 0.25 -0.75 4.35 3.86 1wheA3 LEU 5 HB2 0.04 0.06 0.05 -0.04 1.64 1.75 1wheA3 LEU 5 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1wheA3 LEU 5 HG 0.25 0.06 -0.02 -0.04 1.64 1.88 1wheA3 LEU 5 HD13 0.10 0.01 0.00 -0.04 0.93 1.01 1wheA3 LEU 5 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 1wheA3 VAL 8 H -0.34 0.21 0.12 -0.55 8.24 7.68 1wheA3 VAL 8 HA -0.26 -0.10 0.25 -0.75 4.13 3.26 1wheA3 VAL 8 HB -0.15 -0.27 -0.08 -0.04 2.12 1.58 1wheA3 VAL 8 HG13 -1.02 -0.01 -0.00 -0.04 0.97 -0.10 1wheA3 VAL 8 HG23 -0.14 -0.05 -2.11 -0.04 0.95 -1.39 1wheA3 LYS 9 H -0.06 0.06 0.09 -0.55 8.42 7.95 1wheA3 LYS 9 HA -0.04 0.10 0.45 -0.75 4.32 4.08 1wheA3 LYS 9 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.89 1wheA3 LYS 9 HB3 -0.01 0.08 -0.03 -0.04 1.79 1.78 1wheA3 LYS 9 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1wheA3 LYS 9 HG3 -0.02 0.04 0.07 -0.04 1.46 1.51 1wheA3 LYS 9 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1wheA3 LYS 9 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.62 1wheA3 LYS 9 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1wheA3 LYS 9 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1wheA3 GLN 10 H -0.02 -0.13 -0.07 -0.55 8.47 7.69 1wheA3 GLN 10 HA -0.02 0.12 0.29 -0.75 4.36 4.00 1wheA3 GLN 10 HB2 -0.01 -0.03 -0.50 -0.04 2.15 1.57 1wheA3 GLN 10 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.10 1wheA3 GLN 10 HG2 -0.01 -0.08 0.14 -0.04 2.40 2.41 1wheA3 GLN 10 HG3 -0.02 0.09 0.26 -0.04 2.39 2.68 1wheA3 GLN 10 HE21 -0.01 -0.06 0.05 -0.04 6.97 6.91 1wheA3 GLN 10 HE22 -0.01 -0.01 0.08 -0.04 7.69 7.71 1wheA3 GLY 11 H -0.01 -0.10 -0.02 -0.55 8.43 7.75 1wheA3 GLY 11 HA2 0.06 -0.09 0.38 -0.51 4.01 3.85 1wheA3 GLY 11 HA3 0.02 0.26 0.80 -0.51 4.01 4.58 1wheA3 ASN 12 H 0.10 0.04 0.09 -0.55 8.53 8.22 1wheA3 ASN 12 HA 0.06 0.15 0.56 -0.75 4.76 4.78 1wheA3 ASN 12 HB2 0.11 -0.00 0.15 -0.04 2.88 3.10 1wheA3 ASN 12 HB3 0.09 -0.03 0.19 -0.04 2.79 3.00 1wheA3 ASN 12 HD21 0.35 0.08 -0.04 -0.04 7.03 7.38 1wheA3 ASN 12 HD22 0.18 -0.00 0.08 -0.04 7.74 7.96 1wheA3 LEU 13 H 0.08 -0.04 0.09 -0.55 8.37 7.95 1wheA3 LEU 13 HA 0.06 0.38 0.64 -0.75 4.35 4.69 1wheA3 LEU 13 HB2 0.01 0.13 -0.14 -0.04 1.64 1.59 1wheA3 LEU 13 HB3 0.02 -0.11 0.06 -0.04 1.64 1.57 1wheA3 LEU 13 HG -0.01 -0.04 -0.02 -0.04 1.64 1.53 1wheA3 LEU 13 HD13 -0.05 0.05 0.03 -0.04 0.93 0.92 1wheA3 LEU 13 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1wheA3 ARG 15 H 0.08 0.11 0.05 -0.55 8.46 8.15 1wheA3 ARG 15 HA 0.08 0.09 0.12 -0.75 4.34 3.88 1wheA3 ARG 15 HB2 0.06 -0.03 0.11 -0.04 1.90 2.00 1wheA3 ARG 15 HB3 0.06 0.04 0.08 -0.04 1.80 1.94 1wheA3 ARG 15 HG2 0.04 0.04 0.04 -0.04 1.67 1.75 1wheA3 ARG 15 HG3 0.06 0.02 0.05 -0.04 1.67 1.75 1wheA3 ARG 15 HD2 0.03 0.04 0.01 -0.04 3.22 3.25 1wheA3 ARG 15 HD3 0.04 -0.06 0.04 -0.04 3.22 3.19 1wheA3 CYS 17 H 0.13 0.18 -0.05 -0.55 8.50 8.21 1wheA3 CYS 17 HA 0.16 -0.08 0.19 -0.75 4.58 4.10 1wheA3 CYS 17 HB2 0.14 -0.21 -0.20 -0.04 2.97 2.65 1wheA3 CYS 17 HB3 0.25 0.19 -0.28 -0.04 2.97 3.09 1wheA3 LEU 18 H 0.14 0.30 -0.27 -0.55 8.37 7.99 1wheA3 LEU 18 HA 0.28 0.27 0.62 -0.75 4.35 4.76 1wheA3 LEU 18 HB2 0.13 0.08 0.06 -0.04 1.64 1.87 1wheA3 LEU 18 HB3 0.29 0.03 0.08 -0.04 1.64 2.00 1wheA3 LEU 18 HG -1.03 0.08 -0.06 -0.04 1.64 0.59 1wheA3 LEU 18 HD13 0.28 0.00 -0.45 -0.04 0.93 0.72 1wheA3 LEU 18 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 1wheA3 ALA 21 H -0.17 0.11 0.08 -0.55 8.40 7.86 1wheA3 ALA 21 HA -0.69 -0.06 0.17 -0.75 4.34 3.01 1wheA3 ALA 21 HB3 -1.18 -0.02 -0.04 -0.04 1.41 0.13 1wheA3 CYS 22 H -0.05 0.15 0.23 -0.55 8.50 8.28 1wheA3 CYS 22 HA 0.16 0.11 0.86 -0.75 4.58 4.96 1wheA3 CYS 22 HB2 0.19 -0.04 -0.10 -0.04 2.97 2.99 1wheA3 CYS 22 HB3 0.16 0.06 0.08 -0.04 2.97 3.23 1wheA3 SER 23 H 0.19 -0.06 0.14 -0.55 8.46 8.19 1wheA3 SER 23 HA 0.09 0.25 0.76 -0.75 4.49 4.84 1wheA3 SER 23 HB2 0.08 -0.13 0.02 -0.04 3.95 3.88 1wheA3 SER 23 HB3 0.03 0.04 -0.04 -0.04 3.93 3.92 1wheA3 LEU 24 H 0.18 0.01 0.13 -0.55 8.37 8.15 1wheA3 LEU 24 HA 0.63 0.26 0.39 -0.75 4.35 4.88 1wheA3 LEU 24 HB2 0.16 -0.01 -0.24 -0.04 1.64 1.50 1wheA3 LEU 24 HB3 0.16 0.01 0.06 -0.04 1.64 1.83 1wheA3 LEU 24 HG 0.49 0.18 0.08 -0.04 1.64 2.35 1wheA3 LEU 24 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 1wheA3 LEU 24 HD23 0.34 -0.02 0.04 -0.04 0.89 1.22 1wheA3 ALA 27 H 0.09 0.06 -0.03 -0.55 8.40 7.98 1wheA3 ALA 27 HA -0.13 0.06 0.12 -0.75 4.34 3.63 1wheA3 ALA 27 HB3 -0.26 -0.02 -0.15 -0.04 1.41 0.93 1wheA3 ARG 28 H -0.10 0.12 0.53 -0.55 8.46 8.46 1wheA3 ARG 28 HA -0.42 0.25 0.80 -0.75 4.34 4.22 1wheA3 ARG 28 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 1wheA3 ARG 28 HB3 -0.02 0.21 0.24 -0.04 1.80 2.19 1wheA3 ARG 28 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.70 1wheA3 ARG 28 HG3 -0.06 -0.01 0.13 -0.04 1.67 1.69 1wheA3 ARG 28 HD2 0.01 0.00 0.06 -0.04 3.22 3.26 1wheA3 ARG 28 HD3 0.04 -0.04 0.07 -0.04 3.22 3.25 1wheA3 VAL 30 H -0.07 0.09 -0.06 -0.55 8.24 7.65 1wheA3 VAL 30 HA 0.00 -0.09 0.28 -0.75 4.13 3.57 1wheA3 VAL 30 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1wheA3 VAL 30 HG13 -0.03 -0.03 0.05 -0.04 0.97 0.92 1wheA3 VAL 30 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1wheA3 PHE 31 H 0.05 0.10 0.13 -0.55 8.34 8.06 1wheA3 PHE 31 HA -0.22 0.13 0.40 -0.75 4.62 4.18 1wheA3 PHE 31 HB2 -0.22 0.12 -0.39 -0.04 3.15 2.62 1wheA3 PHE 31 HB3 -0.18 -0.00 0.07 -0.04 3.06 2.90 1wheA3 PHE 31 HD2 -0.31 0.16 0.05 -0.04 7.28 7.14 1wheA3 PHE 31 HE2 -0.73 0.03 -0.20 -0.04 7.38 6.43 1wheA3 PHE 31 HZ -3.37 -0.02 -0.11 -0.04 7.32 3.78 1wheA3 ASP 33 H -0.16 0.10 0.09 -0.55 8.40 7.88 1wheA3 ASP 33 HA -0.07 -0.06 0.37 -0.75 4.63 4.11 1wheA3 ASP 33 HB2 -0.29 0.01 -0.17 -0.04 2.71 2.21 1wheA3 ASP 33 HB3 -0.11 -0.19 -0.03 -0.04 2.70 2.33 1wheA3 ALA 34 H -0.02 0.17 0.10 -0.55 8.40 8.10 1wheA3 ALA 34 HA 0.03 0.20 0.46 -0.75 4.34 4.28 1wheA3 ALA 34 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1wheA3 GLN 36 H 0.02 0.05 -0.22 -0.55 8.47 7.77 1wheA3 GLN 36 HA 0.13 -0.02 0.24 -0.75 4.36 3.96 1wheA3 GLN 36 HB2 -0.14 -0.07 -0.02 -0.04 2.15 1.89 1wheA3 GLN 36 HB3 0.03 0.04 -0.12 -0.04 2.02 1.92 1wheA3 GLN 36 HG2 -0.76 0.05 -0.12 -0.04 2.40 1.53 1wheA3 GLN 36 HG3 0.17 -0.01 -0.09 -0.04 2.39 2.42 1wheA3 GLN 36 HE21 -0.30 -0.02 -0.03 -0.04 6.97 6.58 1wheA3 GLN 36 HE22 -0.16 0.01 -0.01 -0.04 7.69 7.48 1wheA3 THR 37 H 0.24 0.34 -0.45 -0.55 8.28 7.87 1wheA3 THR 37 HA 0.16 0.01 0.24 -0.75 4.39 4.04 1wheA3 THR 37 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 1wheA3 THR 37 HG23 0.15 0.00 0.12 -0.04 1.22 1.45 1wheA3 ASP 38 H 0.14 0.09 -0.63 -0.55 8.40 7.46 1wheA3 ASP 38 HA 0.11 0.04 0.31 -0.75 4.63 4.33 1wheA3 ASP 38 HB2 0.08 0.00 -0.02 -0.04 2.71 2.74 1wheA3 ASP 38 HB3 0.07 0.00 0.05 -0.04 2.70 2.78 1wheA3 PHE 40 H 0.31 0.23 -0.00 -0.55 8.34 8.33 1wheA3 PHE 40 HA 0.21 0.02 0.34 -0.75 4.62 4.43 1wheA3 PHE 40 HB2 0.32 -0.19 -0.13 -0.04 3.15 3.12 1wheA3 PHE 40 HB3 0.22 0.12 -0.56 -0.04 3.06 2.80 1wheA3 PHE 40 HD2 -0.26 -0.03 -0.09 -0.04 7.28 6.86 1wheA3 PHE 40 HE2 -1.15 0.03 -0.07 -0.04 7.38 6.15 1wheA3 PHE 40 HZ -0.47 0.03 -0.08 -0.04 7.32 6.77 1wheA3 TRP 41 H 0.38 0.33 -0.09 -0.55 7.97 8.03 1wheA3 TRP 41 HA -0.48 0.02 0.60 -0.75 4.62 4.00 1wheA3 TRP 41 HB2 -0.08 0.19 0.27 -0.04 3.23 3.57 1wheA3 TRP 41 HB3 -0.09 -0.22 0.28 -0.04 3.23 3.16 1wheA3 TRP 41 HD1 -0.07 -0.07 0.07 -0.04 7.22 7.11 1wheA3 TRP 41 HE1 -0.05 -0.06 0.07 -0.04 10.20 10.12 1wheA3 TRP 41 HE3 -2.14 0.04 -0.42 -0.04 7.59 5.03 1wheA3 TRP 41 HZ2 -0.04 -0.09 -0.31 -0.04 7.44 6.96 1wheA3 TRP 41 HZ3 -1.15 -0.05 -0.11 -0.04 7.13 5.78 1wheA3 TRP 41 HH2 -0.21 -0.03 -0.24 -0.04 7.19 6.68 1wheA3 SER 42 H 0.24 0.22 0.22 -0.55 8.46 8.60 1wheA3 SER 42 HA 0.06 -0.04 0.35 -0.75 4.49 4.10 1wheA3 SER 42 HB2 0.04 0.06 0.01 -0.04 3.95 4.01 1wheA3 SER 42 HB3 0.04 -0.08 0.09 -0.04 3.93 3.95 1wheA3 LYS 43 H -0.11 -0.04 -0.36 -0.55 8.42 7.35 1wheA3 LYS 43 HA -0.23 -0.03 0.25 -0.75 4.32 3.56 1wheA3 LYS 43 HB2 -0.07 -0.10 -0.34 -0.04 1.87 1.32 1wheA3 LYS 43 HB3 -0.10 0.14 0.51 -0.04 1.79 2.30 1wheA3 LYS 43 HG2 -0.15 0.00 0.00 -0.04 1.46 1.27 1wheA3 LYS 43 HG3 -0.13 -0.03 0.00 -0.04 1.46 1.26 1wheA3 LYS 43 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 1wheA3 LYS 43 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1wheA3 LYS 43 HE2 -0.09 -0.00 0.09 -0.04 2.99 2.95 1wheA3 LYS 43 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.88 1wheA3 TYR 44 H -0.69 -0.06 -0.04 -0.55 8.29 6.95 1wheA3 TYR 44 HA -0.45 0.16 0.37 -0.75 4.56 3.89 1wheA3 TYR 44 HB2 -2.05 0.04 0.16 -0.04 3.06 1.17 1wheA3 TYR 44 HB3 -1.30 -0.02 0.19 -0.04 2.98 1.81 1wheA3 TYR 44 HD2 -0.45 0.01 0.01 -0.04 7.15 6.69 1wheA3 TYR 44 HE2 -0.07 -0.08 0.03 -0.04 6.85 6.69 1wheA3 LYS 45 H -0.14 0.22 0.40 -0.55 8.42 8.34 1wheA3 LYS 45 HA -0.44 0.18 0.89 -0.75 4.32 4.19 1wheA3 LYS 45 HB2 -0.14 0.03 0.19 -0.04 1.87 1.91 1wheA3 LYS 45 HB3 -0.16 -0.08 0.22 -0.04 1.79 1.73 1wheA3 LYS 45 HG2 -0.27 0.04 -0.58 -0.04 1.46 0.61 1wheA3 LYS 45 HG3 -0.15 -0.06 0.01 -0.04 1.46 1.21 1wheA3 LYS 45 HD2 -0.16 -0.06 -0.00 -0.04 1.69 1.43 1wheA3 LYS 45 HD3 -0.19 -0.04 0.08 -0.04 1.68 1.49 1wheA3 LYS 45 HE2 -0.39 0.33 -0.03 -0.04 2.99 2.86 1wheA3 LYS 45 HE3 -0.23 -0.07 -0.05 -0.04 2.99 2.59 1wheA3 ASP 46 H -0.02 0.13 0.01 -0.55 8.40 7.97 1wheA3 ASP 46 HA 0.10 -0.07 0.39 -0.75 4.63 4.29 1wheA3 ASP 46 HB2 -0.09 -0.06 -0.31 -0.04 2.71 2.21 1wheA3 ASP 46 HB3 -0.06 0.19 0.38 -0.04 2.70 3.17 1wheA3 GLY 47 H -0.04 0.04 -0.72 -0.55 8.43 7.16 1wheA3 GLY 47 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1wheA3 GLY 47 HA3 0.08 0.16 0.37 -0.51 4.01 4.10 1wheA3 ASP 48 H -0.00 0.16 0.06 -0.55 8.40 8.07 1wheA3 ASP 48 HA -0.09 0.21 0.61 -0.75 4.63 4.61 1wheA3 ASP 48 HB2 -0.10 -0.05 0.27 -0.04 2.71 2.80 1wheA3 ASP 48 HB3 -0.10 0.01 0.17 -0.04 2.70 2.74 1wheA3 GLN 49 H -0.08 0.64 -0.61 -0.55 8.47 7.88 1wheA3 GLN 49 HA -1.42 0.00 0.23 -0.75 4.36 2.42 1wheA3 GLN 49 HB2 -0.12 0.03 0.02 -0.04 2.15 2.04 1wheA3 GLN 49 HB3 -0.08 -0.07 0.14 -0.04 2.02 1.97 1wheA3 GLN 49 HG2 0.34 0.14 -0.06 -0.04 2.40 2.78 1wheA3 GLN 49 HG3 0.17 -0.13 -0.10 -0.04 2.39 2.30 1wheA3 GLN 49 HE21 0.06 -0.22 0.02 -0.04 6.97 6.79 1wheA3 GLN 49 HE22 0.13 0.28 -0.02 -0.04 7.69 8.04 1wheA3 CYS 50 H -0.27 -0.01 -0.93 -0.55 8.50 6.75 1wheA3 CYS 50 HA -0.43 0.09 0.69 -0.75 4.58 4.18 1wheA3 CYS 50 HB2 -0.26 -0.02 -0.02 -0.04 2.97 2.63 1wheA3 CYS 50 HB3 -0.56 -0.00 0.16 -0.04 2.97 2.53 1wheA3 GLU 51 H -0.26 0.49 0.02 -0.55 8.60 8.31 1wheA3 GLU 51 HA -0.17 0.17 0.63 -0.75 4.29 4.17 1wheA3 GLU 51 HB2 -0.10 0.02 0.12 -0.04 2.09 2.09 1wheA3 GLU 51 HB3 -0.13 0.10 0.26 -0.04 1.99 2.18 1wheA3 GLU 51 HG2 -0.07 -0.13 0.09 -0.04 2.34 2.18 1wheA3 GLU 51 HG3 -0.07 0.08 -0.29 -0.04 2.34 2.02 1wheA3 GLY 52 H -0.12 0.12 0.04 -0.55 8.43 7.93 1wheA3 GLY 52 HA2 -0.01 0.19 0.61 -0.51 4.01 4.29 1wheA3 GLY 52 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.71 1wheA3 HIS 53 H -0.26 -0.10 -0.93 -0.55 8.41 6.58 1wheA3 HIS 53 HA -0.11 0.01 0.26 -0.75 4.63 4.04 1wheA3 HIS 53 HB2 -0.05 0.12 -0.40 -0.04 3.26 2.90 1wheA3 HIS 53 HB3 -0.05 0.08 0.09 -0.04 3.20 3.28 1wheA3 HIS 53 HD2 -0.09 -0.02 0.00 -0.04 6.97 6.81 1wheA3 HIS 53 HE1 -0.04 -0.04 -0.00 -0.04 7.75 7.62 1wheA3 PRO 54 HA 0.01 0.05 0.21 -0.51 4.44 4.19 1wheA3 PRO 54 HB2 0.08 0.02 -0.14 -0.04 2.28 2.20 1wheA3 PRO 54 HB3 0.05 -0.03 0.01 -0.04 2.02 2.00 1wheA3 PRO 54 HG2 -0.33 0.15 0.03 -0.04 2.03 1.84 1wheA3 PRO 54 HG3 -0.33 -0.02 -0.04 -0.04 2.03 1.60 1wheA3 PRO 54 HD2 -0.20 0.20 0.21 -0.04 3.68 3.84 1wheA3 PRO 54 HD3 -0.23 -0.14 -0.02 -0.04 3.65 3.22 1wheA3 CYS 55 H 0.03 0.02 -0.58 -0.55 8.50 7.43 1wheA3 CYS 55 HA 0.02 -0.01 0.42 -0.75 4.58 4.25 1wheA3 CYS 55 HB2 0.02 0.13 -0.22 -0.04 2.97 2.86 1wheA3 CYS 55 HB3 0.01 -0.01 -0.20 -0.04 2.97 2.72 1wheA3 LEU 56 H -0.01 0.21 0.09 -0.55 8.37 8.11 1wheA3 LEU 56 HA -0.02 0.15 0.65 -0.75 4.35 4.38 1wheA3 LEU 56 HB2 -0.00 0.31 -0.12 -0.04 1.64 1.78 1wheA3 LEU 56 HB3 0.01 -0.16 0.09 -0.04 1.64 1.55 1wheA3 LEU 56 HG -0.01 0.12 0.09 -0.04 1.64 1.81 1wheA3 LEU 56 HD13 -0.00 -0.06 0.00 -0.04 0.93 0.82 1wheA3 LEU 56 HD23 0.01 -0.00 -0.30 -0.04 0.89 0.56 1wheA3 ASN 57 H -0.02 0.14 0.13 -0.55 8.53 8.23 1wheA3 ASN 57 HA -0.09 0.01 0.31 -0.75 4.76 4.24 1wheA3 ASN 57 HB2 -0.34 0.16 -0.08 -0.04 2.88 2.58 1wheA3 ASN 57 HB3 -1.07 -0.07 0.16 -0.04 2.79 1.76 1wheA3 ASN 57 HD21 0.36 -0.02 -0.08 -0.04 7.03 7.24 1wheA3 ASN 57 HD22 0.95 -0.02 -0.00 -0.04 7.74 8.63 1wheA3 GLN 58 H -0.10 0.10 -0.20 -0.55 8.47 7.72 1wheA3 GLN 58 HA -0.10 0.02 0.24 -0.75 4.36 3.76 1wheA3 GLN 58 HB2 -0.17 -0.10 -0.77 -0.04 2.15 1.07 1wheA3 GLN 58 HB3 -0.16 -0.00 0.16 -0.04 2.02 1.98 1wheA3 GLN 58 HG2 -0.07 -0.02 -0.00 -0.04 2.40 2.26 1wheA3 GLN 58 HG3 -0.06 -0.04 -0.02 -0.04 2.39 2.23 1wheA3 GLN 58 HE21 -0.04 -0.04 0.00 -0.04 6.97 6.86 1wheA3 GLN 58 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.59 1wheA3 GLY 59 H -0.12 0.23 -0.84 -0.55 8.43 7.16 1wheA3 GLY 59 HA2 -0.07 -0.07 0.47 -0.51 4.01 3.82 1wheA3 GLY 59 HA3 -0.05 0.04 0.23 -0.51 4.01 3.72 1wheA3 HIS 60 H 0.09 0.26 0.24 -0.55 8.41 8.45 1wheA3 HIS 60 HA -0.02 0.12 0.51 -0.75 4.63 4.49 1wheA3 HIS 60 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 1wheA3 HIS 60 HB3 0.01 -0.11 -0.02 -0.04 3.20 3.03 1wheA3 HIS 60 HD2 -0.02 0.08 0.04 -0.04 6.97 7.02 1wheA3 HIS 60 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1wheA3 CYS 61 H -0.55 0.17 0.15 -0.55 8.50 7.72 1wheA3 CYS 61 HA -0.03 0.19 1.12 -0.75 4.58 5.10 1wheA3 CYS 61 HB2 -0.05 0.05 0.13 -0.04 2.97 3.06 1wheA3 CYS 61 HB3 0.13 0.01 -0.01 -0.04 2.97 3.06 1wheA3 LYS 62 H 0.01 0.48 0.14 -0.55 8.42 8.49 1wheA3 LYS 62 HA -0.04 0.20 0.62 -0.75 4.32 4.35 1wheA3 LYS 62 HB2 0.07 -0.09 0.09 -0.04 1.87 1.90 1wheA3 LYS 62 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1wheA3 LYS 62 HG2 0.06 0.04 -0.11 -0.04 1.46 1.41 1wheA3 LYS 62 HG3 0.04 -0.05 -0.29 -0.04 1.46 1.12 1wheA3 LYS 62 HD2 0.06 -0.05 -0.13 -0.04 1.69 1.53 1wheA3 LYS 62 HD3 0.06 0.02 -0.09 -0.04 1.68 1.63 1wheA3 LYS 62 HE2 0.07 -0.03 -0.28 -0.04 2.99 2.71 1wheA3 LYS 62 HE3 0.06 0.01 -0.20 -0.04 2.99 2.82 1wheA3 GLY 64 H 0.19 0.35 0.25 -0.55 8.43 8.67 1wheA3 GLY 64 HA2 0.11 -0.16 0.25 -0.51 4.01 3.70 1wheA3 GLY 64 HA3 0.12 -0.08 0.13 -0.51 4.01 3.67 1wheA3 ILE 65 H 0.16 0.06 0.08 -0.55 8.25 8.00 1wheA3 ILE 65 HA 0.17 0.01 0.41 -0.75 4.18 4.02 1wheA3 ILE 65 HB 0.24 -0.03 0.22 -0.04 1.89 2.27 1wheA3 ILE 65 HG12 0.15 0.03 0.06 -0.04 1.49 1.69 1wheA3 ILE 65 HG13 0.17 -0.01 0.12 -0.04 1.21 1.45 1wheA3 ILE 65 HG23 -0.05 0.04 0.02 -0.04 0.93 0.90 1wheA3 ILE 65 HD13 0.19 -0.01 0.06 -0.04 0.88 1.08 1wheA3 GLY 66 H 0.14 0.36 0.15 -0.55 8.43 8.53 1wheA3 GLY 66 HA2 0.10 -0.14 0.19 -0.51 4.01 3.65 1wheA3 GLY 66 HA3 0.11 0.27 0.64 -0.51 4.01 4.52 1wheA3 ASP 67 H 0.12 0.17 -0.57 -0.55 8.40 7.58 1wheA3 ASP 67 HA -0.31 0.16 0.80 -0.75 4.63 4.52 1wheA3 ASP 67 HB2 -0.15 0.01 0.06 -0.04 2.71 2.59 1wheA3 ASP 67 HB3 -0.07 -0.01 -0.04 -0.04 2.70 2.53 1wheA3 TYR 68 H -0.71 0.19 0.10 -0.55 8.29 7.31 1wheA3 TYR 68 HA 0.03 0.10 0.26 -0.75 4.56 4.18 1wheA3 TYR 68 HB2 -0.01 0.04 -0.00 -0.04 3.06 3.06 1wheA3 TYR 68 HB3 0.01 0.06 -0.35 -0.04 2.98 2.66 1wheA3 TYR 68 HD2 0.00 0.09 -0.40 -0.04 7.15 6.81 1wheA3 TYR 68 HE2 -0.00 0.01 -0.11 -0.04 6.85 6.71 1wheA3 THR 69 H 0.23 0.20 0.14 -0.55 8.28 8.30 1wheA3 THR 69 HA 0.09 0.18 0.69 -0.75 4.39 4.60 1wheA3 THR 69 HB 0.06 0.02 -0.06 -0.04 4.32 4.30 1wheA3 THR 69 HG23 0.02 0.06 0.01 -0.04 1.22 1.26 1wheA3 CYS 70 H 0.06 0.22 0.11 -0.55 8.50 8.34 1wheA3 CYS 70 HA 0.05 0.24 0.90 -0.75 4.58 5.02 1wheA3 CYS 70 HB2 0.06 -0.03 -0.03 -0.04 2.97 2.93 1wheA3 CYS 70 HB3 0.03 0.04 -0.14 -0.04 2.97 2.87 1wheA3 THR 71 H 0.06 0.45 0.12 -0.55 8.28 8.36 1wheA3 THR 71 HA 0.04 0.13 0.84 -0.75 4.39 4.64 1wheA3 THR 71 HB 0.11 -0.05 0.09 -0.04 4.32 4.43 1wheA3 THR 71 HG23 0.04 0.01 -0.13 -0.04 1.22 1.09 1wheA3 CYS 72 H 0.03 0.15 0.17 -0.55 8.50 8.30 1wheA3 CYS 72 HA -0.08 0.20 0.85 -0.75 4.58 4.79 1wheA3 CYS 72 HB2 0.12 0.12 -0.10 -0.04 2.97 3.08 1wheA3 CYS 72 HB3 -0.00 0.07 -0.03 -0.04 2.97 2.98 1wheA3 ALA 73 H -0.33 0.19 0.06 -0.55 8.40 7.78 1wheA3 ALA 73 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1wheA3 ALA 73 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 1wheA3 GLU 74 H 0.15 0.10 0.15 -0.55 8.60 8.46 1wheA3 GLU 74 HA 0.10 0.16 0.51 -0.75 4.29 4.30 1wheA3 GLU 74 HB2 0.06 0.03 0.14 -0.04 2.09 2.29 1wheA3 GLU 74 HB3 0.09 -0.08 0.17 -0.04 1.99 2.12 1wheA3 GLU 74 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.29 1wheA3 GLU 74 HG3 0.05 0.03 -0.27 -0.04 2.34 2.10 1wheA3 GLY 75 H 0.20 0.04 -0.06 -0.55 8.43 8.06 1wheA3 GLY 75 HA2 -0.05 0.18 0.55 -0.51 4.01 4.17 1wheA3 GLY 75 HA3 -0.17 -0.09 0.37 -0.51 4.01 3.61 1wheA3 PHE 76 H 0.21 0.55 -0.87 -0.55 8.34 7.67 1wheA3 PHE 76 HA 0.06 0.17 1.06 -0.75 4.62 5.15 1wheA3 PHE 76 HB2 0.02 0.07 -0.12 -0.04 3.15 3.08 1wheA3 PHE 76 HB3 0.03 0.11 0.00 -0.04 3.06 3.16 1wheA3 PHE 76 HD2 0.03 -0.05 -0.33 -0.04 7.28 6.89 1wheA3 PHE 76 HE2 0.02 -0.06 -0.03 -0.04 7.38 7.27 1wheA3 PHE 76 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 1wheA3 GLU 77 H 0.19 0.54 0.26 -0.55 8.60 9.05 1wheA3 GLU 77 HA 0.08 0.16 0.60 -0.75 4.29 4.38 1wheA3 GLU 77 HB2 0.08 -0.09 0.15 -0.04 2.09 2.19 1wheA3 GLU 77 HB3 0.08 0.13 -0.26 -0.04 1.99 1.89 1wheA3 GLU 77 HG2 0.17 0.09 -0.07 -0.04 2.34 2.49 1wheA3 GLU 77 HG3 0.22 -0.07 -0.33 -0.04 2.34 2.12 1wheA3 GLY 78 H 0.03 0.18 0.14 -0.55 8.43 8.24 1wheA3 GLY 78 HA2 -0.06 0.06 0.35 -0.51 4.01 3.85 1wheA3 GLY 78 HA3 -0.40 0.12 0.83 -0.51 4.01 4.05 1wheA3 LYS 79 H -0.17 0.16 0.13 -0.55 8.42 7.99 1wheA3 LYS 79 HA -0.04 0.12 0.43 -0.75 4.32 4.08 1wheA3 LYS 79 HB2 -0.06 -0.00 0.20 -0.04 1.87 1.96 1wheA3 LYS 79 HB3 -0.07 -0.04 0.16 -0.04 1.79 1.80 1wheA3 LYS 79 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 1wheA3 LYS 79 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 1wheA3 LYS 79 HD2 -0.01 0.05 -0.29 -0.04 1.69 1.40 1wheA3 LYS 79 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 1wheA3 LYS 79 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1wheA3 LYS 79 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1wheA3 ASN 80 H -0.14 0.06 -0.03 -0.55 8.53 7.87 1wheA3 ASN 80 HA -0.02 0.24 0.51 -0.75 4.76 4.74 1wheA3 ASN 80 HB2 -0.09 -0.12 0.07 -0.04 2.88 2.70 1wheA3 ASN 80 HB3 -0.03 0.14 0.19 -0.04 2.79 3.05 1wheA3 ASN 80 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 1wheA3 ASN 80 HD22 0.02 0.45 0.10 -0.04 7.74 8.26 1wheA3 CYS 81 H -0.10 0.31 -1.49 -0.55 8.50 6.68 1wheA3 CYS 81 HA -0.01 0.11 -0.26 -0.75 4.58 3.66 1wheA3 CYS 81 HB2 0.00 0.16 -0.24 -0.04 2.97 2.85 1wheA3 CYS 81 HB3 0.09 -0.08 -0.05 -0.04 2.97 2.89 1wheA3 GLU 82 H -0.26 -0.15 -0.79 -0.55 8.60 6.85 1wheA3 GLU 82 HA 0.05 0.10 0.35 -0.75 4.29 4.03 1wheA3 GLU 82 HB2 -0.10 0.01 -0.00 -0.04 2.09 1.95 1wheA3 GLU 82 HB3 -0.33 -0.06 -0.04 -0.04 1.99 1.51 1wheA3 GLU 82 HG2 0.20 -0.01 0.11 -0.04 2.34 2.60 1wheA3 GLU 82 HG3 0.08 0.02 0.12 -0.04 2.34 2.52 1wheA3 PHE 83 H -0.02 0.22 -0.81 -0.55 8.34 7.18 1wheA3 PHE 83 HA 0.04 0.16 0.84 -0.75 4.62 4.91 1wheA3 PHE 83 HB2 0.04 0.10 0.05 -0.04 3.15 3.30 1wheA3 PHE 83 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 1wheA3 PHE 83 HD2 0.03 0.18 -0.40 -0.04 7.28 7.04 1wheA3 PHE 83 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 1wheA3 PHE 83 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1wheA3 SER 84 H 0.19 0.23 0.00 -0.55 8.46 8.34 1wheA3 SER 84 HA -0.43 0.10 0.73 -0.75 4.49 4.14 1wheA3 SER 84 HB2 -0.18 0.14 0.03 -0.04 3.95 3.90 1wheA3 SER 84 HB3 0.32 -0.04 0.05 -0.04 3.93 4.22 1wheA3 THR 85 H -0.31 0.38 0.23 -0.55 8.28 8.03 1wheA3 THR 85 HA -0.09 0.00 0.35 -0.75 4.39 3.89 1wheA3 THR 85 HB -0.08 -0.04 0.01 -0.04 4.32 4.17 1wheA3 THR 85 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 1wheA3 ARG 86 H -0.43 0.29 -0.02 -0.55 8.46 7.75 1wheA3 ARG 86 HA -0.11 0.26 0.67 -0.75 4.34 4.41 1wheA3 ARG 86 HB2 -0.13 -0.07 0.07 -0.04 1.90 1.73 1wheA3 ARG 86 HB3 -0.06 0.01 0.05 -0.04 1.80 1.76 1wheA3 ARG 86 HG2 -0.09 0.14 -0.62 -0.04 1.67 1.06 1wheA3 ARG 86 HG3 -0.07 -0.04 -0.11 -0.04 1.67 1.41 1wheA3 ARG 86 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1wheA3 ARG 86 HD3 -0.04 0.04 0.02 -0.04 3.22 3.19