============================================================================= 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. PHE 3 1.000 -0.271 22.159 16.991 -99.200 -91.000 TYR 7 0.840 -5.386 33.146 9.856 -99.200 -91.000 PHE 9 1.000 3.861 30.794 4.936 -99.200 -91.000 TYR 30 0.840 6.502 25.863 18.502 -99.200 -91.000 HIS 32 0.900 15.077 33.697 16.611 -99.200 -91.000 TRP 36 1.040 9.385 32.559 10.785 -99.200 -91.000 TRP6 36 1.020 8.137 32.293 8.788 -99.200 -91.000 TRP 47 1.040 11.767 26.433 9.541 -99.200 -91.000 TRP6 47 1.020 11.721 26.330 11.911 -99.200 -91.000 TYR 52 0.840 -0.655 33.018 8.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bbzA1 ASN 1 HA 0.06 -0.05 0.16 -0.75 4.76 4.18 1bbzA1 LEU 2 H -0.01 0.12 0.16 -0.55 8.37 8.09 1bbzA1 LEU 2 HA 0.18 0.31 1.13 -0.75 4.35 5.21 1bbzA1 LEU 2 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 1bbzA1 LEU 2 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 1bbzA1 LEU 2 HG 0.05 0.05 0.11 -0.04 1.64 1.81 1bbzA1 LEU 2 HD13 0.05 0.03 -0.10 -0.04 0.93 0.86 1bbzA1 LEU 2 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1bbzA1 PHE 3 H 0.30 0.77 0.46 -0.55 8.34 9.33 1bbzA1 PHE 3 HA -0.00 0.04 1.06 -0.75 4.62 4.97 1bbzA1 PHE 3 HB2 -0.00 0.03 -0.05 -0.04 3.15 3.08 1bbzA1 PHE 3 HB3 0.00 -0.00 -0.04 -0.04 3.06 2.98 1bbzA1 PHE 3 HD2 0.01 -0.00 -0.37 -0.04 7.28 6.88 1bbzA1 PHE 3 HE2 0.05 0.08 -0.16 -0.04 7.38 7.31 1bbzA1 PHE 3 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.26 1bbzA1 VAL 4 H 0.11 0.77 0.32 -0.55 8.24 8.88 1bbzA1 VAL 4 HA 0.06 0.32 0.90 -0.75 4.13 4.65 1bbzA1 VAL 4 HB 0.01 -0.05 -0.14 -0.04 2.12 1.89 1bbzA1 VAL 4 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1bbzA1 VAL 4 HG23 -0.00 0.05 -0.21 -0.04 0.95 0.75 1bbzA1 ALA 5 H 0.04 0.55 0.16 -0.55 8.40 8.60 1bbzA1 ALA 5 HA 0.04 0.17 0.75 -0.75 4.34 4.54 1bbzA1 ALA 5 HB3 0.07 0.04 -0.03 -0.04 1.41 1.45 1bbzA1 LEU 6 H -0.16 0.86 0.37 -0.55 8.37 8.90 1bbzA1 LEU 6 HA -0.27 0.05 0.58 -0.75 4.35 3.95 1bbzA1 LEU 6 HB2 -0.96 0.07 0.01 -0.04 1.64 0.71 1bbzA1 LEU 6 HB3 -1.06 -0.06 -0.01 -0.04 1.64 0.48 1bbzA1 LEU 6 HG -0.17 0.02 -0.30 -0.04 1.64 1.15 1bbzA1 LEU 6 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.60 1bbzA1 LEU 6 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.58 1bbzA1 TYR 7 H -0.18 0.31 0.09 -0.55 8.29 7.96 1bbzA1 TYR 7 HA -0.04 0.14 0.81 -0.75 4.56 4.72 1bbzA1 TYR 7 HB2 -0.43 0.07 -0.13 -0.04 3.06 2.54 1bbzA1 TYR 7 HB3 -0.15 -0.04 0.12 -0.04 2.98 2.88 1bbzA1 TYR 7 HD2 -0.84 -0.00 -0.02 -0.04 7.15 6.25 1bbzA1 TYR 7 HE2 -0.20 0.11 0.01 -0.04 6.85 6.73 1bbzA1 ASP 8 H 0.19 0.12 0.17 -0.55 8.40 8.34 1bbzA1 ASP 8 HA 0.19 0.15 0.58 -0.75 4.63 4.80 1bbzA1 ASP 8 HB2 0.14 -0.01 0.15 -0.04 2.71 2.95 1bbzA1 ASP 8 HB3 0.12 0.03 -0.06 -0.04 2.70 2.75 1bbzA1 PHE 9 H 0.27 0.66 0.35 -0.55 8.34 9.06 1bbzA1 PHE 9 HA 0.17 0.10 0.79 -0.75 4.62 4.92 1bbzA1 PHE 9 HB2 0.10 0.06 -0.08 -0.04 3.15 3.19 1bbzA1 PHE 9 HB3 0.14 -0.01 0.12 -0.04 3.06 3.27 1bbzA1 PHE 9 HD2 -0.01 0.04 0.03 -0.04 7.28 7.30 1bbzA1 PHE 9 HE2 0.16 0.02 -0.04 -0.04 7.38 7.48 1bbzA1 PHE 9 HZ 0.36 -0.05 -0.09 -0.04 7.32 7.50 1bbzA1 VAL 10 H -0.33 0.20 0.11 -0.55 8.24 7.67 1bbzA1 VAL 10 HA -0.21 0.07 0.88 -0.75 4.13 4.12 1bbzA1 VAL 10 HB -0.17 0.03 0.05 -0.04 2.12 1.99 1bbzA1 VAL 10 HG13 -0.08 0.04 -0.02 -0.04 0.97 0.87 1bbzA1 VAL 10 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.82 1bbzA1 ALA 11 H -0.19 0.06 0.07 -0.55 8.40 7.79 1bbzA1 ALA 11 HA -0.20 0.06 0.13 -0.75 4.34 3.57 1bbzA1 ALA 11 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.22 1bbzA1 SER 12 H 0.00 0.17 0.05 -0.55 8.46 8.13 1bbzA1 SER 12 HA -0.03 0.17 0.79 -0.75 4.49 4.66 1bbzA1 SER 12 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1bbzA1 SER 12 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.89 1bbzA1 GLY 13 H -0.01 0.09 -0.12 -0.55 8.43 7.85 1bbzA1 GLY 13 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1bbzA1 GLY 13 HA3 -0.01 0.13 0.47 -0.51 4.01 4.08 1bbzA1 ASP 14 H -0.02 0.14 0.17 -0.55 8.40 8.15 1bbzA1 ASP 14 HA -0.06 0.03 0.35 -0.75 4.63 4.20 1bbzA1 ASP 14 HB2 -0.14 0.17 0.03 -0.04 2.71 2.73 1bbzA1 ASP 14 HB3 -0.17 -0.02 0.16 -0.04 2.70 2.64 1bbzA1 ASN 15 H 0.01 0.01 -0.21 -0.55 8.53 7.79 1bbzA1 ASN 15 HA 0.06 0.05 0.27 -0.75 4.76 4.38 1bbzA1 ASN 15 HB2 0.16 0.24 0.03 -0.04 2.88 3.27 1bbzA1 ASN 15 HB3 0.25 -0.03 0.19 -0.04 2.79 3.16 1bbzA1 ASN 15 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1bbzA1 ASN 15 HD22 0.04 0.04 0.04 -0.04 7.74 7.83 1bbzA1 THR 16 H 0.04 0.19 -0.41 -0.55 8.28 7.55 1bbzA1 THR 16 HA 0.22 0.07 0.75 -0.75 4.39 4.68 1bbzA1 THR 16 HB 0.46 0.10 0.05 -0.04 4.32 4.89 1bbzA1 THR 16 HG23 -0.08 0.03 -0.10 -0.04 1.22 1.03 1bbzA1 LEU 17 H 0.33 0.65 0.08 -0.55 8.37 8.88 1bbzA1 LEU 17 HA 0.08 0.10 0.77 -0.75 4.35 4.55 1bbzA1 LEU 17 HB2 0.04 0.04 -0.52 -0.04 1.64 1.16 1bbzA1 LEU 17 HB3 0.11 0.04 -0.31 -0.04 1.64 1.43 1bbzA1 LEU 17 HG 0.08 0.25 -0.44 -0.04 1.64 1.49 1bbzA1 LEU 17 HD13 0.02 -0.03 -0.33 -0.04 0.93 0.54 1bbzA1 LEU 17 HD23 0.00 -0.04 -0.35 -0.04 0.89 0.47 1bbzA1 SER 18 H 0.05 0.11 0.09 -0.55 8.46 8.17 1bbzA1 SER 18 HA 0.03 0.21 0.59 -0.75 4.49 4.57 1bbzA1 SER 18 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1bbzA1 SER 18 HB3 0.01 0.10 0.10 -0.04 3.93 4.10 1bbzA1 ILE 19 H 0.21 0.60 0.39 -0.55 8.25 8.89 1bbzA1 ILE 19 HA 0.10 0.09 0.72 -0.75 4.18 4.34 1bbzA1 ILE 19 HB 0.25 0.00 -0.07 -0.04 1.89 2.03 1bbzA1 ILE 19 HG12 0.09 0.13 -0.13 -0.04 1.49 1.54 1bbzA1 ILE 19 HG13 0.10 0.00 -0.22 -0.04 1.21 1.04 1bbzA1 ILE 19 HG23 0.15 0.01 -0.21 -0.04 0.93 0.83 1bbzA1 ILE 19 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.75 1bbzA1 THR 20 H 0.08 0.17 0.12 -0.55 8.28 8.09 1bbzA1 THR 20 HA 0.09 0.08 0.88 -0.75 4.39 4.70 1bbzA1 THR 20 HB 0.04 0.00 0.03 -0.04 4.32 4.35 1bbzA1 THR 20 HG23 0.04 0.05 -0.02 -0.04 1.22 1.25 1bbzA1 LYS 21 H 0.08 0.05 -0.04 -0.55 8.42 7.95 1bbzA1 LYS 21 HA 0.02 0.13 -0.01 -0.75 4.32 3.71 1bbzA1 LYS 21 HB2 0.05 -0.11 -0.08 -0.04 1.87 1.69 1bbzA1 LYS 21 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 1bbzA1 LYS 21 HG2 -0.00 -0.01 -0.34 -0.04 1.46 1.06 1bbzA1 LYS 21 HG3 -0.04 0.18 -0.12 -0.04 1.46 1.44 1bbzA1 LYS 21 HD2 0.02 0.10 0.06 -0.04 1.69 1.82 1bbzA1 LYS 21 HD3 0.02 -0.09 -0.01 -0.04 1.68 1.56 1bbzA1 LYS 21 HE2 -0.03 0.06 0.01 -0.04 2.99 2.98 1bbzA1 LYS 21 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1bbzA1 GLY 22 H -0.01 0.71 0.25 -0.55 8.43 8.84 1bbzA1 GLY 22 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 1bbzA1 GLY 22 HA3 0.01 0.09 0.59 -0.51 4.01 4.19 1bbzA1 GLU 23 H 0.03 0.62 -0.20 -0.55 8.60 8.50 1bbzA1 GLU 23 HA 0.02 0.04 0.61 -0.75 4.29 4.21 1bbzA1 GLU 23 HB2 0.04 -0.02 0.12 -0.04 2.09 2.18 1bbzA1 GLU 23 HB3 0.05 -0.03 0.15 -0.04 1.99 2.11 1bbzA1 GLU 23 HG2 0.03 0.26 -0.01 -0.04 2.34 2.58 1bbzA1 GLU 23 HG3 0.03 -0.03 0.11 -0.04 2.34 2.41 1bbzA1 LYS 24 H 0.02 0.07 0.27 -0.55 8.42 8.23 1bbzA1 LYS 24 HA 0.05 0.33 0.97 -0.75 4.32 4.92 1bbzA1 LYS 24 HB2 0.02 -0.08 0.19 -0.04 1.87 1.96 1bbzA1 LYS 24 HB3 0.03 0.02 0.12 -0.04 1.79 1.92 1bbzA1 LYS 24 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 1bbzA1 LYS 24 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1bbzA1 LYS 24 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1bbzA1 LYS 24 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1bbzA1 LYS 24 HE2 0.01 0.02 0.06 -0.04 2.99 3.03 1bbzA1 LYS 24 HE3 0.01 -0.03 0.05 -0.04 2.99 2.99 1bbzA1 LEU 25 H 0.09 0.61 0.39 -0.55 8.37 8.90 1bbzA1 LEU 25 HA 0.02 0.13 0.73 -0.75 4.35 4.48 1bbzA1 LEU 25 HB2 -0.02 0.05 0.03 -0.04 1.64 1.66 1bbzA1 LEU 25 HB3 0.02 0.03 -0.23 -0.04 1.64 1.42 1bbzA1 LEU 25 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 1bbzA1 LEU 25 HD13 0.08 0.03 -0.40 -0.04 0.93 0.61 1bbzA1 LEU 25 HD23 -0.07 -0.00 -0.37 -0.04 0.89 0.41 1bbzA1 ARG 26 H -0.02 0.64 0.41 -0.55 8.46 8.94 1bbzA1 ARG 26 HA 0.06 0.32 0.94 -0.75 4.34 4.89 1bbzA1 ARG 26 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 1bbzA1 ARG 26 HB3 -0.04 -0.05 0.21 -0.04 1.80 1.89 1bbzA1 ARG 26 HG2 -0.03 -0.08 -0.06 -0.04 1.67 1.46 1bbzA1 ARG 26 HG3 -0.07 -0.00 -0.38 -0.04 1.67 1.18 1bbzA1 ARG 26 HD2 0.03 0.16 0.14 -0.04 3.22 3.50 1bbzA1 ARG 26 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 1bbzA1 VAL 27 H -0.13 0.34 0.16 -0.55 8.24 8.07 1bbzA1 VAL 27 HA -0.34 0.18 0.92 -0.75 4.13 4.14 1bbzA1 VAL 27 HB -0.56 0.06 0.11 -0.04 2.12 1.69 1bbzA1 VAL 27 HG13 -0.56 -0.01 -0.13 -0.04 0.97 0.23 1bbzA1 VAL 27 HG23 -1.06 -0.00 -0.15 -0.04 0.95 -0.31 1bbzA1 LEU 28 H -0.31 0.81 0.31 -0.55 8.37 8.63 1bbzA1 LEU 28 HA -0.13 0.19 0.85 -0.75 4.35 4.52 1bbzA1 LEU 28 HB2 -0.26 -0.01 -0.05 -0.04 1.64 1.28 1bbzA1 LEU 28 HB3 -0.14 -0.04 0.06 -0.04 1.64 1.48 1bbzA1 LEU 28 HG -0.17 0.06 -0.24 -0.04 1.64 1.25 1bbzA1 LEU 28 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.63 1bbzA1 LEU 28 HD23 -0.08 0.02 -0.20 -0.04 0.89 0.59 1bbzA1 GLY 29 H -0.44 0.24 0.16 -0.55 8.43 7.85 1bbzA1 GLY 29 HA2 -0.07 0.09 0.31 -0.51 4.01 3.83 1bbzA1 GLY 29 HA3 -0.09 0.12 0.54 -0.51 4.01 4.07 1bbzA1 TYR 30 H 0.24 0.29 0.22 -0.55 8.29 8.49 1bbzA1 TYR 30 HA 0.35 0.19 1.02 -0.75 4.56 5.37 1bbzA1 TYR 30 HB2 0.10 0.01 0.05 -0.04 3.06 3.18 1bbzA1 TYR 30 HB3 0.12 -0.02 0.15 -0.04 2.98 3.19 1bbzA1 TYR 30 HD2 0.05 0.03 -0.08 -0.04 7.15 7.11 1bbzA1 TYR 30 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.74 1bbzA1 ASN 31 H 0.41 0.37 0.20 -0.55 8.53 8.97 1bbzA1 ASN 31 HA 0.13 0.19 0.62 -0.75 4.76 4.94 1bbzA1 ASN 31 HB2 -0.08 -0.01 0.14 -0.04 2.88 2.89 1bbzA1 ASN 31 HB3 -0.37 0.08 0.04 -0.04 2.79 2.49 1bbzA1 ASN 31 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 1bbzA1 ASN 31 HD22 -0.03 0.12 -0.00 -0.04 7.74 7.78 1bbzA1 HIS 32 H 0.29 0.14 0.14 -0.55 8.41 8.44 1bbzA1 HIS 32 HA 0.05 0.14 0.31 -0.75 4.63 4.37 1bbzA1 HIS 32 HB2 0.01 0.07 0.05 -0.04 3.26 3.36 1bbzA1 HIS 32 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 1bbzA1 HIS 32 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 1bbzA1 HIS 32 HE1 -0.03 0.04 0.02 -0.04 7.75 7.73 1bbzA1 ASN 33 H -0.75 0.00 -0.13 -0.55 8.53 7.11 1bbzA1 ASN 33 HA -0.06 0.30 0.83 -0.75 4.76 5.08 1bbzA1 ASN 33 HB2 -0.09 0.07 0.18 -0.04 2.88 3.01 1bbzA1 ASN 33 HB3 -0.14 0.03 0.04 -0.04 2.79 2.68 1bbzA1 ASN 33 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.91 1bbzA1 ASN 33 HD22 -0.06 0.07 0.02 -0.04 7.74 7.72 1bbzA1 GLY 34 H -0.00 0.50 -0.37 -0.55 8.43 8.01 1bbzA1 GLY 34 HA2 0.10 0.07 0.32 -0.51 4.01 3.99 1bbzA1 GLY 34 HA3 -0.04 0.12 0.27 -0.51 4.01 3.85 1bbzA1 GLU 35 H -0.06 -0.00 -0.65 -0.55 8.60 7.34 1bbzA1 GLU 35 HA -0.11 0.13 0.52 -0.75 4.29 4.07 1bbzA1 GLU 35 HB2 -0.11 -0.08 -0.01 -0.04 2.09 1.85 1bbzA1 GLU 35 HB3 -0.38 -0.01 0.01 -0.04 1.99 1.56 1bbzA1 GLU 35 HG2 -0.12 0.02 0.04 -0.04 2.34 2.23 1bbzA1 GLU 35 HG3 -0.09 0.14 -0.00 -0.04 2.34 2.35 1bbzA1 TRP 36 H 0.22 0.01 -0.14 -0.55 7.97 7.51 1bbzA1 TRP 36 HA 0.06 0.26 0.96 -0.75 4.62 5.14 1bbzA1 TRP 36 HB2 -0.13 -0.15 0.01 -0.04 3.23 2.93 1bbzA1 TRP 36 HB3 0.26 0.07 -0.08 -0.04 3.23 3.44 1bbzA1 TRP 36 HD1 -0.15 -0.11 -0.11 -0.04 7.22 6.81 1bbzA1 TRP 36 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.02 1bbzA1 TRP 36 HE3 0.04 0.04 -0.42 -0.04 7.59 7.21 1bbzA1 TRP 36 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 1bbzA1 TRP 36 HZ3 -0.29 0.06 -0.25 -0.04 7.13 6.61 1bbzA1 TRP 36 HH2 0.11 0.02 -0.08 -0.04 7.19 7.20 1bbzA1 CYS 37 H 0.42 0.67 0.30 -0.55 8.50 9.35 1bbzA1 CYS 37 HA 0.13 0.15 1.06 -0.75 4.58 5.17 1bbzA1 CYS 37 HB2 -0.64 0.13 0.11 -0.04 2.97 2.53 1bbzA1 CYS 37 HB3 0.06 -0.03 -0.22 -0.04 2.97 2.73 1bbzA1 GLU 38 H -0.56 0.59 0.15 -0.55 8.60 8.22 1bbzA1 GLU 38 HA -1.12 0.09 0.54 -0.75 4.29 3.04 1bbzA1 GLU 38 HB2 -1.41 -0.02 -0.10 -0.04 2.09 0.52 1bbzA1 GLU 38 HB3 -0.57 -0.12 0.05 -0.04 1.99 1.31 1bbzA1 GLU 38 HG2 -0.44 0.01 -0.14 -0.04 2.34 1.74 1bbzA1 GLU 38 HG3 -0.48 0.08 -0.26 -0.04 2.34 1.64 1bbzA1 ALA 39 H -0.33 0.70 0.38 -0.55 8.40 8.60 1bbzA1 ALA 39 HA -0.23 0.32 1.11 -0.75 4.34 4.79 1bbzA1 ALA 39 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.22 1bbzA1 GLN 40 H -0.11 0.55 0.35 -0.55 8.47 8.72 1bbzA1 GLN 40 HA -0.08 0.31 0.94 -0.75 4.36 4.78 1bbzA1 GLN 40 HB2 -0.10 -0.01 -0.04 -0.04 2.15 1.96 1bbzA1 GLN 40 HB3 -0.07 -0.05 0.15 -0.04 2.02 2.01 1bbzA1 GLN 40 HG2 -0.03 0.05 -0.13 -0.04 2.40 2.25 1bbzA1 GLN 40 HG3 -0.05 -0.00 -0.01 -0.04 2.39 2.28 1bbzA1 GLN 40 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.84 1bbzA1 GLN 40 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.54 1bbzA1 THR 41 H -0.03 0.71 0.32 -0.55 8.28 8.73 1bbzA1 THR 41 HA -0.00 0.24 0.90 -0.75 4.39 4.78 1bbzA1 THR 41 HB 0.01 -0.08 0.25 -0.04 4.32 4.46 1bbzA1 THR 41 HG23 0.01 0.05 -0.13 -0.04 1.22 1.11 1bbzA1 LYS 42 H 0.01 0.22 0.20 -0.55 8.42 8.29 1bbzA1 LYS 42 HA -0.00 0.13 0.47 -0.75 4.32 4.16 1bbzA1 LYS 42 HB2 0.01 0.03 0.02 -0.04 1.87 1.88 1bbzA1 LYS 42 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 1bbzA1 LYS 42 HG2 0.01 0.03 0.08 -0.04 1.46 1.53 1bbzA1 LYS 42 HG3 0.01 0.00 0.12 -0.04 1.46 1.55 1bbzA1 LYS 42 HD2 0.01 -0.13 0.19 -0.04 1.69 1.72 1bbzA1 LYS 42 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 1bbzA1 LYS 42 HE2 0.02 -0.02 0.14 -0.04 2.99 3.08 1bbzA1 LYS 42 HE3 0.01 -0.01 0.11 -0.04 2.99 3.06 1bbzA1 ASN 43 H 0.00 -0.01 -0.42 -0.55 8.53 7.56 1bbzA1 ASN 43 HA 0.00 0.19 0.79 -0.75 4.76 4.99 1bbzA1 ASN 43 HB2 0.01 0.03 -0.06 -0.04 2.88 2.83 1bbzA1 ASN 43 HB3 0.01 0.00 0.06 -0.04 2.79 2.83 1bbzA1 ASN 43 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1bbzA1 ASN 43 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1bbzA1 GLY 44 H -0.01 0.27 -0.15 -0.55 8.43 7.99 1bbzA1 GLY 44 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 1bbzA1 GLY 44 HA3 -0.01 0.21 0.96 -0.51 4.01 4.66 1bbzA1 GLN 45 H -0.04 0.19 0.20 -0.55 8.47 8.28 1bbzA1 GLN 45 HA -0.09 0.43 1.09 -0.75 4.36 5.04 1bbzA1 GLN 45 HB2 -0.08 -0.06 0.05 -0.04 2.15 2.01 1bbzA1 GLN 45 HB3 -0.16 0.01 0.03 -0.04 2.02 1.86 1bbzA1 GLN 45 HG2 -0.10 0.09 -0.01 -0.04 2.40 2.33 1bbzA1 GLN 45 HG3 -0.06 -0.09 -0.11 -0.04 2.39 2.08 1bbzA1 GLN 45 HE21 -0.07 -0.01 -0.05 -0.04 6.97 6.81 1bbzA1 GLN 45 HE22 -0.06 -0.00 -0.06 -0.04 7.69 7.53 1bbzA1 GLY 46 H -0.21 0.47 0.31 -0.55 8.43 8.46 1bbzA1 GLY 46 HA2 -0.12 0.11 0.38 -0.51 4.01 3.86 1bbzA1 GLY 46 HA3 -0.00 0.07 0.19 -0.51 4.01 3.75 1bbzA1 TRP 47 H 0.22 0.60 0.36 -0.55 7.97 8.60 1bbzA1 TRP 47 HA 0.04 0.28 0.78 -0.75 4.62 4.97 1bbzA1 TRP 47 HB2 -0.26 0.02 0.00 -0.04 3.23 2.96 1bbzA1 TRP 47 HB3 -0.02 -0.05 -0.05 -0.04 3.23 3.07 1bbzA1 TRP 47 HD1 -0.13 0.21 0.03 -0.04 7.22 7.30 1bbzA1 TRP 47 HE1 -0.07 -0.00 -0.06 -0.04 10.20 10.02 1bbzA1 TRP 47 HE3 0.14 -0.03 -0.55 -0.04 7.59 7.10 1bbzA1 TRP 47 HZ2 -0.03 0.03 -0.13 -0.04 7.44 7.27 1bbzA1 TRP 47 HZ3 0.05 0.00 -0.39 -0.04 7.13 6.74 1bbzA1 TRP 47 HH2 0.01 0.08 -0.37 -0.04 7.19 6.87 1bbzA1 VAL 48 H 0.31 0.54 0.39 -0.55 8.24 8.93 1bbzA1 VAL 48 HA -0.11 0.14 0.68 -0.75 4.13 4.09 1bbzA1 VAL 48 HB -0.09 0.03 0.04 -0.04 2.12 2.06 1bbzA1 VAL 48 HG13 0.15 0.07 -0.31 -0.04 0.97 0.84 1bbzA1 VAL 48 HG23 -0.02 0.04 -0.18 -0.04 0.95 0.75 1bbzA1 PRO 49 HA -0.75 0.20 0.71 -0.51 4.44 4.09 1bbzA1 PRO 49 HB2 -0.58 -0.06 0.02 -0.04 2.28 1.62 1bbzA1 PRO 49 HB3 -0.68 0.05 0.09 -0.04 2.02 1.44 1bbzA1 PRO 49 HG2 -1.52 0.06 0.05 -0.04 2.03 0.58 1bbzA1 PRO 49 HG3 -1.26 0.05 0.05 -0.04 2.03 0.82 1bbzA1 PRO 49 HD2 -0.97 0.12 0.15 -0.04 3.68 2.94 1bbzA1 PRO 49 HD3 -1.93 0.14 0.15 -0.04 3.65 1.97 1bbzA1 SER 50 H -0.18 0.58 0.19 -0.55 8.46 8.51 1bbzA1 SER 50 HA 0.05 0.07 0.32 -0.75 4.49 4.17 1bbzA1 SER 50 HB2 0.02 0.00 0.13 -0.04 3.95 4.05 1bbzA1 SER 50 HB3 0.14 0.00 0.02 -0.04 3.93 4.05 1bbzA1 ASN 51 H -0.02 0.08 -0.12 -0.55 8.53 7.93 1bbzA1 ASN 51 HA 0.09 0.23 0.52 -0.75 4.76 4.85 1bbzA1 ASN 51 HB2 0.09 0.03 0.15 -0.04 2.88 3.11 1bbzA1 ASN 51 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 1bbzA1 ASN 51 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 1bbzA1 ASN 51 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1bbzA1 TYR 52 H 0.20 0.35 -0.74 -0.55 8.29 7.55 1bbzA1 TYR 52 HA 0.22 0.13 0.77 -0.75 4.56 4.92 1bbzA1 TYR 52 HB2 -0.05 0.21 0.02 -0.04 3.06 3.20 1bbzA1 TYR 52 HB3 0.07 -0.05 0.04 -0.04 2.98 3.00 1bbzA1 TYR 52 HD2 0.13 -0.02 -0.31 -0.04 7.15 6.91 1bbzA1 TYR 52 HE2 0.07 0.13 -0.06 -0.04 6.85 6.95 1bbzA1 ILE 53 H 0.11 0.44 -0.10 -0.55 8.25 8.15 1bbzA1 ILE 53 HA 0.05 0.16 1.06 -0.75 4.18 4.70 1bbzA1 ILE 53 HB 0.18 -0.03 -0.06 -0.04 1.89 1.95 1bbzA1 ILE 53 HG12 0.06 0.09 0.06 -0.04 1.49 1.66 1bbzA1 ILE 53 HG13 0.18 0.04 -0.20 -0.04 1.21 1.18 1bbzA1 ILE 53 HG23 0.06 -0.02 -0.30 -0.04 0.93 0.63 1bbzA1 ILE 53 HD13 -0.22 -0.03 -0.16 -0.04 0.88 0.43 1bbzA1 THR 54 H 0.12 0.52 0.30 -0.55 8.28 8.67 1bbzA1 THR 54 HA 0.11 0.15 0.56 -0.75 4.39 4.46 1bbzA1 THR 54 HB -0.01 0.01 -0.23 -0.04 4.32 4.04 1bbzA1 THR 54 HG23 -0.04 0.04 -0.18 -0.04 1.22 1.00 1bbzA1 PRO 55 HA -0.73 0.10 0.66 -0.51 4.44 3.96 1bbzA1 PRO 55 HB2 -0.21 0.12 -0.01 -0.04 2.28 2.13 1bbzA1 PRO 55 HB3 -0.42 0.08 0.07 -0.04 2.02 1.71 1bbzA1 PRO 55 HG2 -0.18 0.04 0.05 -0.04 2.03 1.90 1bbzA1 PRO 55 HG3 -0.59 0.03 0.02 -0.04 2.03 1.45 1bbzA1 PRO 55 HD2 -0.09 0.08 0.18 -0.04 3.68 3.81 1bbzA1 PRO 55 HD3 -0.02 0.12 0.17 -0.04 3.65 3.87 1bbzA1 VAL 56 H -0.20 0.58 0.32 -0.55 8.24 8.39 1bbzA1 VAL 56 HA -0.05 -0.05 0.34 -0.75 4.13 3.62 1bbzA1 VAL 56 HB -0.03 0.02 -0.26 -0.04 2.12 1.81 1bbzA1 VAL 56 HG13 -0.05 0.00 -0.06 -0.04 0.97 0.83 1bbzA1 VAL 56 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1bbzA1 ASN 57 H -0.05 0.06 0.17 -0.55 8.53 8.16 1bbzA1 ASN 57 HA -0.04 -0.04 0.30 -0.75 4.76 4.23 1bbzA1 SER 58 H -0.06 0.17 -0.08 -0.55 8.46 7.95 1bbzA1 SER 58 HA -0.06 0.09 0.13 -0.75 4.49 3.90