============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 11 0.840 62.974 26.909 97.164 -99.200 -91.000 TYR 12 0.840 62.399 24.097 101.331 -99.200 -91.000 TYR 16 0.840 63.135 16.246 101.099 -99.200 -91.000 TRP 31 1.040 30.595 8.237 115.462 -99.200 -91.000 TRP6 31 1.020 29.343 6.487 114.501 -99.200 -91.000 PHE 32 1.000 31.753 12.122 117.887 -99.200 -91.000 PHE 40 1.000 12.173 13.535 115.626 -99.200 -91.000 PHE 44 1.000 7.260 9.892 118.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zba41 SER 15 HA 0.01 -0.02 0.12 -0.75 4.49 3.85 1zba41 SER 15 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 1zba41 SER 15 HB3 0.01 0.00 -0.00 -0.04 3.93 3.91 1zba41 GLY 16 H 0.01 0.13 -0.06 -0.55 8.43 7.97 1zba41 GLY 16 HA2 0.01 0.06 0.54 -0.51 4.01 4.11 1zba41 GLY 16 HA3 0.01 0.05 0.33 -0.51 4.01 3.90 1zba41 ASN 17 H 0.01 0.17 0.08 -0.55 8.53 8.24 1zba41 ASN 17 HA 0.01 0.02 0.30 -0.75 4.76 4.33 1zba41 ASN 17 HB2 0.01 -0.04 -0.12 -0.04 2.88 2.69 1zba41 ASN 17 HB3 0.01 0.17 0.33 -0.04 2.79 3.25 1zba41 ASN 17 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 1zba41 ASN 17 HD22 0.01 0.03 0.07 -0.04 7.74 7.80 1zba41 THR 18 H 0.01 0.28 0.00 -0.55 8.28 8.03 1zba41 THR 18 HA 0.01 0.12 0.67 -0.75 4.39 4.44 1zba41 THR 18 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 1zba41 THR 18 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1zba41 GLY 19 H 0.01 0.14 0.03 -0.55 8.43 8.07 1zba41 GLY 19 HA2 0.01 0.27 0.83 -0.51 4.01 4.61 1zba41 GLY 19 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 1zba41 SER 20 H 0.02 0.09 -0.03 -0.55 8.46 8.00 1zba41 SER 20 HA 0.01 0.08 0.72 -0.75 4.49 4.55 1zba41 SER 20 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 1zba41 SER 20 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 1zba41 ILE 21 H 0.01 0.08 0.16 -0.55 8.25 7.95 1zba41 ILE 21 HA 0.01 0.15 0.54 -0.75 4.18 4.12 1zba41 ILE 21 HB 0.01 -0.06 0.17 -0.04 1.89 1.96 1zba41 ILE 21 HG12 0.01 0.04 0.01 -0.04 1.49 1.50 1zba41 ILE 21 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1zba41 ILE 21 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1zba41 ILE 21 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 1zba41 ILE 22 H 0.01 -0.02 0.03 -0.55 8.25 7.73 1zba41 ILE 22 HA 0.01 0.01 0.42 -0.75 4.18 3.87 1zba41 ILE 22 HB 0.02 -0.07 0.09 -0.04 1.89 1.89 1zba41 ILE 22 HG12 0.01 0.02 0.02 -0.04 1.49 1.50 1zba41 ILE 22 HG13 0.01 0.02 0.03 -0.04 1.21 1.24 1zba41 ILE 22 HG23 0.02 0.03 -0.15 -0.04 0.93 0.80 1zba41 ILE 22 HD13 0.01 -0.03 0.00 -0.04 0.88 0.82 1zba41 ASN 23 H 0.01 0.05 0.16 -0.55 8.53 8.21 1zba41 ASN 23 HA 0.02 0.04 0.39 -0.75 4.76 4.46 1zba41 ASN 23 HB2 0.01 0.01 0.15 -0.04 2.88 3.00 1zba41 ASN 23 HB3 0.01 -0.02 0.05 -0.04 2.79 2.78 1zba41 ASN 23 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 1zba41 ASN 23 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1zba41 ASN 24 H 0.03 0.08 0.14 -0.55 8.53 8.23 1zba41 ASN 24 HA 0.07 0.06 0.49 -0.75 4.76 4.63 1zba41 ASN 24 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 1zba41 ASN 24 HB3 0.07 0.15 0.07 -0.04 2.79 3.04 1zba41 ASN 24 HD21 0.12 0.00 0.04 -0.04 7.03 7.15 1zba41 ASN 24 HD22 0.08 0.05 0.03 -0.04 7.74 7.86 1zba41 TYR 25 H 0.13 0.10 0.17 -0.55 8.29 8.14 1zba41 TYR 25 HA -0.15 0.11 0.43 -0.75 4.56 4.20 1zba41 TYR 25 HB2 -0.15 0.02 0.11 -0.04 3.06 3.00 1zba41 TYR 25 HB3 -0.36 -0.03 0.07 -0.04 2.98 2.62 1zba41 TYR 25 HD2 -0.93 0.00 -0.08 -0.04 7.15 6.10 1zba41 TYR 25 HE2 -0.20 -0.01 -0.01 -0.04 6.85 6.60 1zba41 TYR 26 H 0.12 0.02 -0.13 -0.55 8.29 7.75 1zba41 TYR 26 HA -0.09 0.17 0.88 -0.75 4.56 4.75 1zba41 TYR 26 HB2 0.07 -0.01 0.02 -0.04 3.06 3.10 1zba41 TYR 26 HB3 0.05 0.02 0.01 -0.04 2.98 3.02 1zba41 TYR 26 HD2 0.02 -0.02 0.00 -0.04 7.15 7.11 1zba41 TYR 26 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 1zba41 MET 27 H 0.08 0.12 0.12 -0.55 8.47 8.25 1zba41 MET 27 HA 0.05 0.15 0.43 -0.75 4.52 4.40 1zba41 MET 27 HB2 0.24 -0.03 0.04 -0.04 2.15 2.35 1zba41 MET 27 HB3 0.10 -0.04 0.10 -0.04 2.03 2.15 1zba41 MET 27 HG2 -0.01 0.07 0.03 -0.04 2.63 2.68 1zba41 MET 27 HG3 -0.03 0.01 0.10 -0.04 2.56 2.61 1zba41 MET 27 HE3 0.23 -0.01 -0.02 -0.04 2.10 2.25 1zba41 GLN 28 H 0.06 0.19 0.18 -0.55 8.47 8.36 1zba41 GLN 28 HA 0.07 0.10 0.37 -0.75 4.36 4.15 1zba41 GLN 28 HB2 0.04 0.02 0.17 -0.04 2.15 2.34 1zba41 GLN 28 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1zba41 GLN 28 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 1zba41 GLN 28 HG3 0.03 0.02 0.05 -0.04 2.39 2.46 1zba41 GLN 28 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1zba41 GLN 28 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 1zba41 GLN 29 H 0.08 0.04 -0.21 -0.55 8.47 7.83 1zba41 GLN 29 HA -0.02 0.21 0.39 -0.75 4.36 4.19 1zba41 GLN 29 HB2 -0.08 0.05 0.11 -0.04 2.15 2.18 1zba41 GLN 29 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1zba41 GLN 29 HG2 0.15 -0.17 -0.08 -0.04 2.40 2.27 1zba41 GLN 29 HG3 -0.01 0.06 -0.23 -0.04 2.39 2.17 1zba41 GLN 29 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 1zba41 GLN 29 HE22 0.05 -0.08 0.01 -0.04 7.69 7.63 1zba41 TYR 30 H 0.19 0.21 -0.59 -0.55 8.29 7.56 1zba41 TYR 30 HA 0.01 0.19 0.82 -0.75 4.56 4.83 1zba41 TYR 30 HB2 0.07 0.00 0.06 -0.04 3.06 3.16 1zba41 TYR 30 HB3 0.00 -0.00 -0.06 -0.04 2.98 2.88 1zba41 TYR 30 HD2 0.01 -0.06 -0.07 -0.04 7.15 6.99 1zba41 TYR 30 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1zba41 GLN 31 H 0.16 0.35 0.06 -0.55 8.47 8.49 1zba41 GLN 31 HA 0.06 0.02 0.35 -0.75 4.36 4.04 1zba41 GLN 31 HB2 0.14 -0.03 -0.02 -0.04 2.15 2.20 1zba41 GLN 31 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 1zba41 GLN 31 HG2 0.08 -0.04 -0.02 -0.04 2.40 2.38 1zba41 GLN 31 HG3 0.05 0.03 -0.07 -0.04 2.39 2.37 1zba41 GLN 31 HE21 0.14 -0.03 0.01 -0.04 6.97 7.05 1zba41 GLN 31 HE22 0.20 -0.02 -0.01 -0.04 7.69 7.82 1zba41 ASN 32 H 0.03 0.49 -0.11 -0.55 8.53 8.39 1zba41 ASN 32 HA 0.01 0.13 0.78 -0.75 4.76 4.93 1zba41 ASN 32 HB2 0.02 0.02 0.01 -0.04 2.88 2.88 1zba41 ASN 32 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1zba41 ASN 32 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1zba41 ASN 32 HD22 0.01 -0.04 0.08 -0.04 7.74 7.75 1zba41 SER 33 H -0.00 0.06 0.12 -0.55 8.46 8.09 1zba41 SER 33 HA -0.03 0.11 0.55 -0.75 4.49 4.37 1zba41 SER 33 HB2 -0.02 0.02 0.04 -0.04 3.95 3.96 1zba41 SER 33 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1zba41 MET 34 H -0.02 0.15 0.13 -0.55 8.47 8.17 1zba41 MET 34 HA -0.01 0.14 0.84 -0.75 4.52 4.74 1zba41 MET 34 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1zba41 MET 34 HB3 -0.01 0.06 -0.01 -0.04 2.03 2.03 1zba41 MET 34 HG2 -0.03 0.07 -0.08 -0.04 2.63 2.54 1zba41 MET 34 HG3 -0.03 -0.03 0.01 -0.04 2.56 2.47 1zba41 MET 34 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 1zba41 SER 35 H -0.00 0.12 0.12 -0.55 8.46 8.15 1zba41 SER 35 HA -0.00 0.06 0.46 -0.75 4.49 4.25 1zba41 SER 35 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 1zba41 SER 35 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1zba41 THR 36 H -0.00 0.19 0.23 -0.55 8.28 8.15 1zba41 THR 36 HA -0.00 0.18 0.78 -0.75 4.39 4.59 1zba41 THR 36 HB -0.00 -0.00 0.12 -0.04 4.32 4.39 1zba41 THR 36 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1zba41 GLN 37 H 0.00 0.17 0.16 -0.55 8.47 8.26 1zba41 GLN 37 HA 0.00 0.25 1.03 -0.75 4.36 4.89 1zba41 GLN 37 HB2 0.00 -0.03 -0.03 -0.04 2.15 2.05 1zba41 GLN 37 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1zba41 GLN 37 HG2 0.00 -0.07 -0.28 -0.04 2.40 2.02 1zba41 GLN 37 HG3 0.01 0.03 -0.10 -0.04 2.39 2.28 1zba41 GLN 37 HE21 0.01 0.02 -0.08 -0.04 6.97 6.88 1zba41 GLN 37 HE22 0.01 -0.02 -0.22 -0.04 7.69 7.42 1zba41 LEU 38 H 0.00 0.30 0.07 -0.55 8.37 8.20 1zba41 LEU 38 HA 0.00 0.07 0.48 -0.75 4.35 4.14 1zba41 LEU 38 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 1zba41 LEU 38 HB3 -0.00 0.11 0.10 -0.04 1.64 1.81 1zba41 LEU 38 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 1zba41 LEU 38 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.95 1zba41 LEU 38 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1zba41 GLY 39 H 0.00 0.13 -0.02 -0.55 8.43 7.99 1zba41 GLY 39 HA2 0.00 0.15 0.19 -0.51 4.01 3.84 1zba41 GLY 39 HA3 0.00 0.09 0.29 -0.51 4.01 3.88 1zba41 THR 62 HA 0.02 -0.10 0.23 -0.75 4.39 3.78 1zba41 THR 62 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 1zba41 THR 62 HG23 0.01 -0.00 0.07 -0.04 1.22 1.27 1zba41 GLN 63 H 0.02 0.04 0.07 -0.55 8.47 8.06 1zba41 GLN 63 HA 0.02 0.22 0.78 -0.75 4.36 4.63 1zba41 GLN 63 HB2 0.02 -0.02 -0.00 -0.04 2.15 2.11 1zba41 GLN 63 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 1zba41 GLN 63 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1zba41 GLN 63 HG3 0.01 0.07 -0.10 -0.04 2.39 2.33 1zba41 GLN 63 HE21 0.01 -0.02 -0.54 -0.04 6.97 6.38 1zba41 GLN 63 HE22 0.01 0.05 0.64 -0.04 7.69 8.35 1zba41 ASN 64 H 0.02 0.18 0.07 -0.55 8.53 8.26 1zba41 ASN 64 HA 0.03 0.14 0.64 -0.75 4.76 4.82 1zba41 ASN 64 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1zba41 ASN 64 HB3 0.02 0.02 0.24 -0.04 2.79 3.03 1zba41 ASN 64 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1zba41 ASN 64 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 1zba41 ASN 65 H 0.05 0.55 -0.10 -0.55 8.53 8.49 1zba41 ASN 65 HA 0.08 0.15 0.60 -0.75 4.76 4.84 1zba41 ASN 65 HB2 0.04 0.02 -0.07 -0.04 2.88 2.84 1zba41 ASN 65 HB3 0.05 0.08 0.01 -0.04 2.79 2.88 1zba41 ASN 65 HD21 0.04 -0.00 0.07 -0.04 7.03 7.10 1zba41 ASN 65 HD22 0.04 0.04 0.06 -0.04 7.74 7.84 1zba41 ASP 66 H 0.07 0.21 -0.46 -0.55 8.40 7.67 1zba41 ASP 66 HA 0.14 0.20 0.88 -0.75 4.63 5.09 1zba41 ASP 66 HB2 0.06 0.10 0.04 -0.04 2.71 2.87 1zba41 ASP 66 HB3 0.05 0.01 0.17 -0.04 2.70 2.89 1zba41 TRP 67 H 0.30 0.36 -0.02 -0.55 7.97 8.06 1zba41 TRP 67 HA -0.10 0.10 0.29 -0.75 4.62 4.15 1zba41 TRP 67 HB2 -0.09 0.08 0.08 -0.04 3.23 3.26 1zba41 TRP 67 HB3 -0.15 -0.03 0.14 -0.04 3.23 3.15 1zba41 TRP 67 HD1 -1.65 -0.01 -0.10 -0.04 7.22 5.41 1zba41 TRP 67 HE1 -0.42 0.03 -0.05 -0.04 10.20 9.72 1zba41 TRP 67 HE3 -0.09 -0.01 -0.01 -0.04 7.59 7.44 1zba41 TRP 67 HZ2 -0.11 0.02 -0.02 -0.04 7.44 7.29 1zba41 TRP 67 HZ3 -0.06 0.02 -0.02 -0.04 7.13 7.04 1zba41 TRP 67 HH2 -0.06 0.03 -0.02 -0.04 7.19 7.10 1zba41 PHE 68 H 0.29 0.14 -0.08 -0.55 8.34 8.14 1zba41 PHE 68 HA -0.19 0.09 0.47 -0.75 4.62 4.23 1zba41 PHE 68 HB2 0.06 0.01 0.07 -0.04 3.15 3.25 1zba41 PHE 68 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 1zba41 PHE 68 HD2 0.12 -0.00 0.04 -0.04 7.28 7.39 1zba41 PHE 68 HE2 0.17 0.03 -0.01 -0.04 7.38 7.54 1zba41 PHE 68 HZ 0.20 0.03 -0.01 -0.04 7.32 7.49 1zba41 SER 69 H 0.05 0.13 -0.36 -0.55 8.46 7.74 1zba41 SER 69 HA 0.01 0.09 0.44 -0.75 4.49 4.28 1zba41 SER 69 HB2 0.04 -0.05 0.08 -0.04 3.95 3.98 1zba41 SER 69 HB3 -0.00 0.10 0.09 -0.04 3.93 4.08 1zba41 LYS 70 H -0.15 0.42 -0.10 -0.55 8.42 8.04 1zba41 LYS 70 HA -0.13 0.04 0.34 -0.75 4.32 3.81 1zba41 LYS 70 HB2 -0.48 0.13 0.16 -0.04 1.87 1.63 1zba41 LYS 70 HB3 -0.28 -0.01 -0.03 -0.04 1.79 1.43 1zba41 LYS 70 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 1zba41 LYS 70 HG3 -0.07 0.11 -0.04 -0.04 1.46 1.41 1zba41 LYS 70 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 1zba41 LYS 70 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1zba41 LYS 70 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1zba41 LYS 70 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1zba41 LEU 71 H -0.55 0.53 -0.06 -0.55 8.37 7.73 1zba41 LEU 71 HA -0.40 0.02 0.33 -0.75 4.35 3.55 1zba41 LEU 71 HB2 -1.01 0.05 0.08 -0.04 1.64 0.73 1zba41 LEU 71 HB3 -0.29 0.04 0.11 -0.04 1.64 1.46 1zba41 LEU 71 HG -0.13 0.02 -0.10 -0.04 1.64 1.39 1zba41 LEU 71 HD13 -0.35 -0.00 0.00 -0.04 0.93 0.54 1zba41 LEU 71 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.69 1zba41 ALA 72 H -0.10 0.52 -0.18 -0.55 8.40 8.09 1zba41 ALA 72 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1zba41 ALA 72 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1zba41 SER 73 H -0.07 0.50 -0.14 -0.55 8.46 8.20 1zba41 SER 73 HA -0.03 0.03 0.44 -0.75 4.49 4.18 1zba41 SER 73 HB2 -0.06 0.07 0.11 -0.04 3.95 4.03 1zba41 SER 73 HB3 -0.03 -0.06 0.08 -0.04 3.93 3.88 1zba41 SER 74 H -0.09 0.37 -0.40 -0.55 8.46 7.79 1zba41 SER 74 HA -0.03 0.04 0.49 -0.75 4.49 4.23 1zba41 SER 74 HB2 -0.06 -0.12 0.09 -0.04 3.95 3.82 1zba41 SER 74 HB3 -0.12 0.10 0.07 -0.04 3.93 3.94 1zba41 ALA 75 H -0.02 0.34 -0.45 -0.55 8.40 7.73 1zba41 ALA 75 HA 0.05 -0.09 0.41 -0.75 4.34 3.96 1zba41 ALA 75 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1zba41 PHE 76 H 0.20 0.05 0.18 -0.55 8.34 8.22 1zba41 PHE 76 HA -0.00 0.03 0.53 -0.75 4.62 4.42 1zba41 PHE 76 HB2 0.02 0.04 0.13 -0.04 3.15 3.30 1zba41 PHE 76 HB3 0.03 -0.00 0.13 -0.04 3.06 3.17 1zba41 PHE 76 HD2 0.03 0.05 -0.03 -0.04 7.28 7.30 1zba41 PHE 76 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 1zba41 PHE 76 HZ 0.01 -0.02 -0.32 -0.04 7.32 6.95 1zba41 THR 77 H -0.35 -0.01 0.22 -0.55 8.28 7.60 1zba41 THR 77 HA -0.26 0.23 0.91 -0.75 4.39 4.51 1zba41 THR 77 HB -0.14 -0.03 0.08 -0.04 4.32 4.20 1zba41 THR 77 HG23 -0.12 -0.02 -0.07 -0.04 1.22 0.97 1zba41 GLY 78 H -1.00 -0.09 0.07 -0.55 8.43 6.86 1zba41 GLY 78 HA2 -0.23 0.09 0.27 -0.51 4.01 3.63 1zba41 GLY 78 HA3 -0.31 -0.06 0.37 -0.51 4.01 3.50 1zba41 LEU 79 H 0.03 0.24 0.01 -0.55 8.37 8.11 1zba41 LEU 79 HA 0.08 0.11 0.61 -0.75 4.35 4.39 1zba41 LEU 79 HB2 -0.02 0.01 -0.28 -0.04 1.64 1.32 1zba41 LEU 79 HB3 0.04 -0.00 0.02 -0.04 1.64 1.65 1zba41 LEU 79 HG 0.07 0.06 -0.05 -0.04 1.64 1.67 1zba41 LEU 79 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1zba41 LEU 79 HD23 0.03 0.00 -0.19 -0.04 0.89 0.69 1zba41 PHE 80 H 0.41 0.13 0.05 -0.55 8.34 8.38 1zba41 PHE 80 HA 0.13 0.03 0.64 -0.75 4.62 4.68 1zba41 PHE 80 HB2 0.16 -0.01 0.10 -0.04 3.15 3.37 1zba41 PHE 80 HB3 0.07 0.02 0.08 -0.04 3.06 3.19 1zba41 PHE 80 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.11 1zba41 PHE 80 HE2 -0.09 -0.00 0.01 -0.04 7.38 7.25 1zba41 PHE 80 HZ -0.05 0.00 0.01 -0.04 7.32 7.23 1zba41 GLY 81 H 0.03 0.06 0.17 -0.55 8.43 8.15 1zba41 GLY 81 HA2 0.13 -0.04 0.32 -0.51 4.01 3.92 1zba41 GLY 81 HA3 0.16 0.17 0.55 -0.51 4.01 4.38 1zba41 ALA 82 H 0.06 0.08 0.14 -0.55 8.40 8.13 1zba41 ALA 82 HA 0.02 0.11 0.64 -0.75 4.34 4.36 1zba41 ALA 82 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1zba41 LEU 83 H 0.02 0.15 0.17 -0.55 8.37 8.16 1zba41 LEU 83 HA 0.02 0.19 0.90 -0.75 4.35 4.71 1zba41 LEU 83 HB2 0.02 0.09 -0.14 -0.04 1.64 1.57 1zba41 LEU 83 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1zba41 LEU 83 HG 0.01 0.05 -0.07 -0.04 1.64 1.58 1zba41 LEU 83 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1zba41 LEU 83 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1zba41 LEU 84 H 0.01 0.23 0.02 -0.55 8.37 8.08 1zba41 LEU 84 HA 0.01 0.17 0.80 -0.75 4.35 4.57 1zba41 LEU 84 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 1zba41 LEU 84 HB3 0.01 0.00 0.16 -0.04 1.64 1.77 1zba41 LEU 84 HG 0.01 -0.01 -0.09 -0.04 1.64 1.51 1zba41 LEU 84 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1zba41 LEU 84 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 1zba41 ALA 85 H 0.00 0.20 -0.10 -0.55 8.40 7.96 1zba41 ALA 85 HA 0.00 0.28 0.77 -0.75 4.34 4.64 1zba41 ALA 85 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39