============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 27 0.840 37.571 19.515 1.049 -99.200 -91.000 TYR 33 0.840 31.353 25.912 14.072 -99.200 -91.000 TRP 36 1.040 38.791 36.301 13.268 -99.200 -91.000 TRP6 36 1.020 40.870 36.851 12.311 -99.200 -91.000 PHE 37 1.000 40.048 29.667 18.523 -99.200 -91.000 TYR 59 0.840 28.351 29.776 17.517 -99.200 -91.000 TYR 60 0.840 30.391 38.014 17.818 -99.200 -91.000 PHE 68 1.000 37.136 42.757 19.643 -99.200 -91.000 TYR 80 0.840 36.839 40.656 5.762 -99.200 -91.000 TYR 94 0.840 43.028 39.612 18.502 -99.200 -91.000 TYR 95 0.840 48.027 32.575 16.813 -99.200 -91.000 TRP 103 1.040 35.834 22.203 18.079 -99.200 -91.000 TRP6 103 1.020 35.980 20.773 19.950 -99.200 -91.000 TYR 104 0.840 29.665 19.840 15.284 -99.200 -91.000 TYR 110 0.840 40.804 18.584 21.323 -99.200 -91.000 TYR 112 0.840 38.076 26.685 15.432 -99.200 -91.000 TYR 114 0.840 42.677 22.864 7.540 -99.200 -91.000 TRP 115 1.040 45.167 26.241 14.594 -99.200 -91.000 TRP6 115 1.020 44.104 27.602 16.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zvhA1 ASP 1 HA 0.05 -0.03 0.17 -0.75 4.63 4.06 1zvhA1 VAL 2 H -0.31 0.37 0.12 -0.55 8.24 7.87 1zvhA1 VAL 2 HA -0.25 0.26 1.09 -0.75 4.13 4.48 1zvhA1 VAL 2 HB -2.28 -0.02 -0.02 -0.04 2.12 -0.24 1zvhA1 VAL 2 HG13 -0.36 -0.01 -0.27 -0.04 0.97 0.30 1zvhA1 VAL 2 HG23 -0.38 -0.04 -0.41 -0.04 0.95 0.08 1zvhA1 GLN 3 H -0.13 0.58 0.29 -0.55 8.47 8.66 1zvhA1 GLN 3 HA -0.02 0.18 0.90 -0.75 4.36 4.67 1zvhA1 GLN 3 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.06 1zvhA1 GLN 3 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1zvhA1 GLN 3 HG2 -0.03 -0.03 -0.32 -0.04 2.40 1.98 1zvhA1 GLN 3 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 1zvhA1 GLN 3 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1zvhA1 GLN 3 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 1zvhA1 LEU 4 H 0.01 0.28 0.11 -0.55 8.37 8.23 1zvhA1 LEU 4 HA -0.07 0.34 0.89 -0.75 4.35 4.76 1zvhA1 LEU 4 HB2 0.01 0.03 -0.27 -0.04 1.64 1.36 1zvhA1 LEU 4 HB3 -0.09 -0.06 -0.22 -0.04 1.64 1.22 1zvhA1 LEU 4 HG -0.07 -0.01 -0.54 -0.04 1.64 0.99 1zvhA1 LEU 4 HD13 -0.11 -0.03 -0.57 -0.04 0.93 0.18 1zvhA1 LEU 4 HD23 -0.14 0.05 -0.23 -0.04 0.89 0.53 1zvhA1 VAL 5 H -0.03 0.66 0.24 -0.55 8.24 8.55 1zvhA1 VAL 5 HA 0.03 0.09 1.10 -0.75 4.13 4.60 1zvhA1 VAL 5 HB 0.00 0.01 0.18 -0.04 2.12 2.27 1zvhA1 VAL 5 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1zvhA1 VAL 5 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1zvhA1 GLU 6 H 0.07 0.05 0.24 -0.55 8.60 8.41 1zvhA1 GLU 6 HA 0.15 0.43 1.14 -0.75 4.29 5.26 1zvhA1 GLU 6 HB2 0.15 -0.07 0.08 -0.04 2.09 2.21 1zvhA1 GLU 6 HB3 0.34 0.08 0.21 -0.04 1.99 2.58 1zvhA1 GLU 6 HG2 0.29 0.09 0.06 -0.04 2.34 2.75 1zvhA1 GLU 6 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1zvhA1 SER 7 H 0.17 0.61 0.51 -0.55 8.46 9.21 1zvhA1 SER 7 HA 0.06 0.05 0.52 -0.75 4.49 4.36 1zvhA1 SER 7 HB2 0.04 -0.05 0.18 -0.04 3.95 4.08 1zvhA1 SER 7 HB3 0.05 0.15 -0.01 -0.04 3.93 4.08 1zvhA1 GLY 8 H 0.02 0.18 0.20 -0.55 8.43 8.29 1zvhA1 GLY 8 HA2 -0.01 0.04 0.43 -0.51 4.01 3.96 1zvhA1 GLY 8 HA3 -0.01 0.29 0.86 -0.51 4.01 4.64 1zvhA1 GLY 9 H -0.01 -0.09 -0.19 -0.55 8.43 7.60 1zvhA1 GLY 9 HA2 -0.11 0.08 0.32 -0.51 4.01 3.79 1zvhA1 GLY 9 HA3 -0.03 0.02 0.26 -0.51 4.01 3.74 1zvhA1 GLY 10 H -0.04 0.55 0.44 -0.55 8.43 8.83 1zvhA1 GLY 10 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 1zvhA1 GLY 10 HA3 -0.03 0.21 0.75 -0.51 4.01 4.43 1zvhA1 SER 11 H -0.01 0.17 0.18 -0.55 8.46 8.25 1zvhA1 SER 11 HA -0.01 0.26 1.06 -0.75 4.49 5.04 1zvhA1 SER 11 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.94 1zvhA1 SER 11 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 1zvhA1 VAL 12 H -0.01 0.81 0.40 -0.55 8.24 8.89 1zvhA1 VAL 12 HA -0.02 0.15 0.81 -0.75 4.13 4.32 1zvhA1 VAL 12 HB -0.04 0.06 -0.23 -0.04 2.12 1.86 1zvhA1 VAL 12 HG13 -0.03 0.02 -0.35 -0.04 0.97 0.56 1zvhA1 VAL 12 HG23 -0.03 0.01 0.09 -0.04 0.95 0.98 1zvhA1 GLN 13 H -0.01 0.14 0.14 -0.55 8.47 8.19 1zvhA1 GLN 13 HA 0.00 0.24 0.76 -0.75 4.36 4.61 1zvhA1 ALA 14 H 0.01 0.35 0.10 -0.55 8.40 8.31 1zvhA1 ALA 14 HA 0.02 0.08 0.20 -0.75 4.34 3.88 1zvhA1 ALA 14 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 1zvhA1 GLY 15 H 0.02 1.04 0.24 -0.55 8.43 9.18 1zvhA1 GLY 15 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1zvhA1 GLY 15 HA3 0.00 0.08 0.63 -0.51 4.01 4.21 1zvhA1 GLY 16 H -0.00 0.62 -0.32 -0.55 8.43 8.18 1zvhA1 GLY 16 HA2 -0.02 0.06 0.51 -0.51 4.01 4.05 1zvhA1 GLY 16 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1zvhA1 SER 17 H -0.05 0.20 0.22 -0.55 8.46 8.29 1zvhA1 SER 17 HA -0.09 0.35 0.89 -0.75 4.49 4.88 1zvhA1 SER 17 HB2 -0.10 0.06 0.02 -0.04 3.95 3.89 1zvhA1 SER 17 HB3 -0.05 -0.08 -0.05 -0.04 3.93 3.70 1zvhA1 LEU 18 H -0.20 0.59 0.34 -0.55 8.37 8.55 1zvhA1 LEU 18 HA -0.12 0.13 0.68 -0.75 4.35 4.29 1zvhA1 LEU 18 HB2 -0.26 -0.06 -0.04 -0.04 1.64 1.24 1zvhA1 LEU 18 HB3 -0.19 0.13 -0.04 -0.04 1.64 1.50 1zvhA1 LEU 18 HG -0.11 -0.05 -0.52 -0.04 1.64 0.92 1zvhA1 LEU 18 HD13 -0.13 -0.02 -0.21 -0.04 0.93 0.53 1zvhA1 LEU 18 HD23 -0.08 0.06 -0.06 -0.04 0.89 0.77 1zvhA1 ARG 19 H -0.11 0.28 0.13 -0.55 8.46 8.20 1zvhA1 ARG 19 HA -0.18 0.27 1.18 -0.75 4.34 4.85 1zvhA1 ARG 19 HB2 -0.09 -0.03 -0.06 -0.04 1.90 1.69 1zvhA1 ARG 19 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.84 1zvhA1 ARG 19 HG2 0.12 0.05 -0.32 -0.04 1.67 1.48 1zvhA1 ARG 19 HG3 -0.03 -0.01 -0.14 -0.04 1.67 1.45 1zvhA1 LEU 20 H -0.35 0.57 0.26 -0.55 8.37 8.31 1zvhA1 LEU 20 HA -0.13 0.20 0.83 -0.75 4.35 4.50 1zvhA1 LEU 20 HB2 -1.19 -0.09 0.08 -0.04 1.64 0.40 1zvhA1 LEU 20 HB3 -0.58 0.01 0.05 -0.04 1.64 1.08 1zvhA1 LEU 20 HG -0.65 0.04 -0.06 -0.04 1.64 0.93 1zvhA1 LEU 20 HD13 -0.74 -0.01 -0.09 -0.04 0.93 0.06 1zvhA1 LEU 20 HD23 -0.26 0.00 -0.37 -0.04 0.89 0.23 1zvhA1 SER 21 H 0.13 0.63 0.44 -0.55 8.46 9.12 1zvhA1 SER 21 HA -0.02 0.26 1.02 -0.75 4.49 5.01 1zvhA1 SER 21 HB2 -0.25 -0.01 -0.02 -0.04 3.95 3.64 1zvhA1 SER 21 HB3 0.23 0.03 -0.16 -0.04 3.93 3.99 1zvhA1 CYS 22 H -0.10 0.55 0.27 -0.55 8.50 8.67 1zvhA1 CYS 22 HA 0.01 0.28 0.93 -0.75 4.58 5.05 1zvhA1 CYS 22 HB2 -0.55 -0.03 -0.12 -0.04 2.97 2.23 1zvhA1 CYS 22 HB3 -0.29 -0.02 0.14 -0.04 2.97 2.75 1zvhA1 ALA 23 H -0.04 0.72 0.32 -0.55 8.40 8.85 1zvhA1 ALA 23 HA -0.08 0.21 0.96 -0.75 4.34 4.67 1zvhA1 ALA 23 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1zvhA1 ALA 24 H -0.07 0.93 0.51 -0.55 8.40 9.23 1zvhA1 ALA 24 HA -0.09 0.29 1.01 -0.75 4.34 4.79 1zvhA1 ALA 24 HB3 -0.11 -0.03 0.06 -0.04 1.41 1.30 1zvhA1 SER 25 H -0.09 0.56 0.41 -0.55 8.46 8.79 1zvhA1 SER 25 HA -0.04 0.18 0.80 -0.75 4.49 4.68 1zvhA1 SER 25 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.94 1zvhA1 SER 25 HB3 -0.03 0.08 -0.12 -0.04 3.93 3.82 1zvhA1 GLY 26 H -0.02 0.16 0.21 -0.55 8.43 8.23 1zvhA1 GLY 26 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1zvhA1 GLY 26 HA3 -0.05 0.37 0.99 -0.51 4.01 4.81 1zvhA1 TYR 27 H 0.06 0.86 0.23 -0.55 8.29 8.90 1zvhA1 TYR 27 HA -0.05 0.04 0.46 -0.75 4.56 4.25 1zvhA1 TYR 27 HB2 -0.04 0.06 0.15 -0.04 3.06 3.19 1zvhA1 TYR 27 HB3 -0.07 0.04 0.08 -0.04 2.98 2.98 1zvhA1 TYR 27 HD2 -0.01 0.01 0.01 -0.04 7.15 7.13 1zvhA1 TYR 27 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.81 1zvhA1 ILE 28 H 0.02 0.73 -0.05 -0.55 8.25 8.40 1zvhA1 ILE 28 HA -0.12 0.05 0.17 -0.75 4.18 3.52 1zvhA1 ILE 28 HB -0.05 0.00 -0.03 -0.04 1.89 1.77 1zvhA1 ILE 28 HG12 0.01 0.14 0.15 -0.04 1.49 1.75 1zvhA1 ILE 28 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 1zvhA1 ILE 28 HG23 -0.05 0.04 -0.23 -0.04 0.93 0.65 1zvhA1 ILE 28 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.83 1zvhA1 ALA 29 H -0.00 0.08 -0.33 -0.55 8.40 7.60 1zvhA1 ALA 29 HA -0.09 0.11 0.38 -0.75 4.34 3.99 1zvhA1 ALA 29 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1zvhA1 SER 30 H -0.57 0.53 -0.42 -0.55 8.46 7.45 1zvhA1 SER 30 HA -0.39 0.08 0.50 -0.75 4.49 3.92 1zvhA1 SER 30 HB2 -0.35 -0.07 0.12 -0.04 3.95 3.61 1zvhA1 SER 30 HB3 -1.73 -0.07 0.05 -0.04 3.93 2.15 1zvhA1 ILE 31 H -0.20 0.44 -0.45 -0.55 8.25 7.49 1zvhA1 ILE 31 HA -0.11 0.07 0.53 -0.75 4.18 3.92 1zvhA1 ILE 31 HB -0.11 0.15 0.10 -0.04 1.89 1.98 1zvhA1 ILE 31 HG12 -0.11 -0.05 -0.15 -0.04 1.49 1.14 1zvhA1 ILE 31 HG13 -0.17 -0.01 -0.12 -0.04 1.21 0.87 1zvhA1 ILE 31 HG23 -0.08 -0.02 -0.31 -0.04 0.93 0.49 1zvhA1 ILE 31 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 1zvhA1 ASN 32 H -0.13 0.76 0.48 -0.55 8.53 9.09 1zvhA1 ASN 32 HA -0.22 0.13 0.93 -0.75 4.76 4.84 1zvhA1 ASN 32 HB2 -0.16 -0.09 -0.18 -0.04 2.88 2.41 1zvhA1 ASN 32 HB3 -0.21 0.18 -0.24 -0.04 2.79 2.48 1zvhA1 ASN 32 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.86 1zvhA1 ASN 32 HD22 -0.19 0.09 -0.08 -0.04 7.74 7.52 1zvhA1 TYR 33 H -0.08 0.45 0.32 -0.55 8.29 8.43 1zvhA1 TYR 33 HA 0.01 0.28 0.85 -0.75 4.56 4.95 1zvhA1 TYR 33 HB2 -0.25 -0.05 0.00 -0.04 3.06 2.73 1zvhA1 TYR 33 HB3 0.11 0.01 -0.16 -0.04 2.98 2.90 1zvhA1 TYR 33 HD2 -0.08 0.02 -0.24 -0.04 7.15 6.81 1zvhA1 TYR 33 HE2 -0.08 0.03 -0.06 -0.04 6.85 6.70 1zvhA1 LEU 34 H 0.15 0.74 0.33 -0.55 8.37 9.04 1zvhA1 LEU 34 HA 0.03 0.24 1.04 -0.75 4.35 4.90 1zvhA1 LEU 34 HB2 0.01 0.02 0.12 -0.04 1.64 1.76 1zvhA1 LEU 34 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.48 1zvhA1 LEU 34 HG -0.05 -0.02 -0.16 -0.04 1.64 1.37 1zvhA1 LEU 34 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1zvhA1 LEU 34 HD23 -0.13 0.03 -0.03 -0.04 0.89 0.72 1zvhA1 GLY 35 H -0.03 0.84 0.37 -0.55 8.43 9.07 1zvhA1 GLY 35 HA2 -0.00 0.19 1.17 -0.51 4.01 4.86 1zvhA1 GLY 35 HA3 -0.07 0.04 0.31 -0.51 4.01 3.78 1zvhA1 TRP 36 H 0.03 0.84 0.44 -0.55 7.97 8.73 1zvhA1 TRP 36 HA 0.12 0.34 1.06 -0.75 4.62 5.39 1zvhA1 TRP 36 HB2 0.07 -0.10 0.17 -0.04 3.23 3.33 1zvhA1 TRP 36 HB3 0.21 0.02 -0.07 -0.04 3.23 3.35 1zvhA1 TRP 36 HD1 0.06 0.02 -0.26 -0.04 7.22 7.00 1zvhA1 TRP 36 HE1 0.04 -0.00 -0.65 -0.04 10.20 9.55 1zvhA1 TRP 36 HE3 0.23 0.06 -0.38 -0.04 7.59 7.47 1zvhA1 TRP 36 HZ2 -0.05 0.15 -0.47 -0.04 7.44 7.03 1zvhA1 TRP 36 HZ3 0.10 0.00 -0.20 -0.04 7.13 7.00 1zvhA1 TRP 36 HH2 0.00 0.14 -0.31 -0.04 7.19 6.98 1zvhA1 PHE 37 H 0.55 0.87 0.37 -0.55 8.34 9.58 1zvhA1 PHE 37 HA 0.17 0.20 1.07 -0.75 4.62 5.30 1zvhA1 PHE 37 HB2 0.47 0.01 0.00 -0.04 3.15 3.59 1zvhA1 PHE 37 HB3 0.22 0.00 -0.09 -0.04 3.06 3.15 1zvhA1 PHE 37 HD2 -0.09 0.02 -0.39 -0.04 7.28 6.79 1zvhA1 PHE 37 HE2 -0.85 -0.00 -0.38 -0.04 7.38 6.10 1zvhA1 PHE 37 HZ -0.36 0.15 -0.62 -0.04 7.32 6.45 1zvhA1 ARG 38 H 0.12 0.69 0.39 -0.55 8.46 9.11 1zvhA1 ARG 38 HA -0.05 0.42 1.26 -0.75 4.34 5.22 1zvhA1 ARG 38 HB2 -0.86 0.04 -0.12 -0.04 1.90 0.91 1zvhA1 ARG 38 HB3 -1.06 -0.07 -0.16 -0.04 1.80 0.47 1zvhA1 ARG 38 HG2 -0.07 0.03 0.03 -0.04 1.67 1.62 1zvhA1 ARG 38 HG3 -0.10 -0.00 -0.27 -0.04 1.67 1.26 1zvhA1 ARG 38 HD2 -0.12 0.15 -0.19 -0.04 3.22 3.01 1zvhA1 ARG 38 HD3 -0.05 -0.06 -0.13 -0.04 3.22 2.94 1zvhA1 GLN 39 H 0.00 0.52 0.24 -0.55 8.47 8.69 1zvhA1 GLN 39 HA 0.04 0.16 0.64 -0.75 4.36 4.45 1zvhA1 GLN 39 HB2 0.11 -0.07 -0.24 -0.04 2.15 1.90 1zvhA1 GLN 39 HB3 0.20 -0.05 0.04 -0.04 2.02 2.16 1zvhA1 GLN 39 HG2 0.05 0.06 -0.17 -0.04 2.40 2.30 1zvhA1 GLN 39 HG3 0.03 0.12 -0.30 -0.04 2.39 2.20 1zvhA1 GLN 39 HE21 -0.08 -0.10 0.03 -0.04 6.97 6.78 1zvhA1 GLN 39 HE22 -0.02 0.42 0.24 -0.04 7.69 8.29 1zvhA1 ALA 40 H 0.03 0.19 0.04 -0.55 8.40 8.11 1zvhA1 ALA 40 HA 0.04 0.07 0.68 -0.75 4.34 4.38 1zvhA1 ALA 40 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1zvhA1 PRO 41 HA 0.03 0.01 0.45 -0.51 4.44 4.42 1zvhA1 PRO 41 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 1zvhA1 PRO 41 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 1zvhA1 PRO 41 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1zvhA1 PRO 41 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 1zvhA1 PRO 41 HD2 0.03 0.14 0.19 -0.04 3.68 4.01 1zvhA1 PRO 41 HD3 0.04 0.10 0.15 -0.04 3.65 3.90 1zvhA1 GLY 42 H 0.01 0.11 0.18 -0.55 8.43 8.20 1zvhA1 GLY 42 HA2 0.00 -0.01 0.34 -0.51 4.01 3.82 1zvhA1 GLY 42 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 1zvhA1 LYS 43 H 0.01 0.46 -0.56 -0.55 8.42 7.79 1zvhA1 LYS 43 HA 0.01 0.13 0.87 -0.75 4.32 4.57 1zvhA1 GLU 44 H 0.01 0.09 0.15 -0.55 8.60 8.30 1zvhA1 GLU 44 HA -0.01 0.05 0.55 -0.75 4.29 4.13 1zvhA1 GLU 44 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 1zvhA1 GLU 44 HB3 0.02 0.07 0.09 -0.04 1.99 2.13 1zvhA1 GLU 44 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1zvhA1 GLU 44 HG3 0.00 -0.01 0.05 -0.04 2.34 2.33 1zvhA1 ARG 45 H -0.01 0.03 0.17 -0.55 8.46 8.10 1zvhA1 ARG 45 HA 0.06 0.24 0.62 -0.75 4.34 4.51 1zvhA1 ARG 45 HB2 0.10 0.02 -0.03 -0.04 1.90 1.96 1zvhA1 ARG 45 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.77 1zvhA1 ARG 45 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.57 1zvhA1 ARG 45 HG3 0.21 -0.03 -0.42 -0.04 1.67 1.40 1zvhA1 ARG 45 HD2 -0.12 -0.10 -0.09 -0.04 3.22 2.86 1zvhA1 ARG 45 HD3 -0.17 0.03 -0.12 -0.04 3.22 2.92 1zvhA1 GLU 46 H 0.15 0.62 0.38 -0.55 8.60 9.21 1zvhA1 GLU 46 HA 0.14 0.08 0.87 -0.75 4.29 4.62 1zvhA1 GLU 46 HB2 0.05 0.07 -0.10 -0.04 2.09 2.08 1zvhA1 GLU 46 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 1zvhA1 GLU 46 HG2 0.03 -0.00 -0.43 -0.04 2.34 1.89 1zvhA1 GLU 46 HG3 0.05 -0.01 0.01 -0.04 2.34 2.34 1zvhA1 GLY 47 H 0.13 0.21 0.20 -0.55 8.43 8.42 1zvhA1 GLY 47 HA2 -0.90 0.07 0.68 -0.51 4.01 3.36 1zvhA1 GLY 47 HA3 -0.29 0.09 0.39 -0.51 4.01 3.69 1zvhA1 VAL 48 H -0.21 0.86 0.49 -0.55 8.24 8.83 1zvhA1 VAL 48 HA 0.07 0.06 0.75 -0.75 4.13 4.26 1zvhA1 VAL 48 HB 0.28 0.02 0.06 -0.04 2.12 2.44 1zvhA1 VAL 48 HG13 0.41 -0.01 -0.18 -0.04 0.97 1.15 1zvhA1 VAL 48 HG23 0.12 0.02 -0.13 -0.04 0.95 0.92 1zvhA1 ALA 49 H 0.07 0.38 0.34 -0.55 8.40 8.65 1zvhA1 ALA 49 HA -0.01 0.35 0.79 -0.75 4.34 4.71 1zvhA1 ALA 49 HB3 0.18 0.00 -0.09 -0.04 1.41 1.47 1zvhA1 ALA 50 H -0.03 0.58 0.40 -0.55 8.40 8.80 1zvhA1 ALA 50 HA 0.12 0.25 0.98 -0.75 4.34 4.93 1zvhA1 ALA 50 HB3 0.11 -0.01 -0.18 -0.04 1.41 1.29 1zvhA1 VAL 51 H 0.20 0.71 0.36 -0.55 8.24 8.96 1zvhA1 VAL 51 HA 0.22 0.41 0.87 -0.75 4.13 4.88 1zvhA1 VAL 51 HB 0.09 -0.01 -0.31 -0.04 2.12 1.85 1zvhA1 VAL 51 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1zvhA1 VAL 51 HG23 0.07 0.03 -0.44 -0.04 0.95 0.57 1zvhA1 SER 52 H 0.18 0.44 0.11 -0.55 8.46 8.64 1zvhA1 SER 52 HA -0.17 0.43 0.94 -0.75 4.49 4.94 1zvhA1 SER 52 HB2 -0.21 0.02 0.14 -0.04 3.95 3.86 1zvhA1 SER 52 HB3 -0.01 -0.22 0.21 -0.04 3.93 3.88 1zvhA1 PRO 53 HA -0.00 0.02 0.29 -0.51 4.44 4.24 1zvhA1 PRO 53 HB2 -0.06 0.10 0.02 -0.04 2.28 2.30 1zvhA1 PRO 53 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.91 1zvhA1 PRO 53 HG2 -0.06 0.09 -0.16 -0.04 2.03 1.86 1zvhA1 PRO 53 HG3 -0.02 -0.02 -0.11 -0.04 2.03 1.84 1zvhA1 PRO 53 HD2 -0.14 0.22 -0.11 -0.04 3.68 3.62 1zvhA1 PRO 53 HD3 -0.05 0.24 0.07 -0.04 3.65 3.87 1zvhA1 ALA 54 H -0.07 0.17 -0.13 -0.55 8.40 7.83 1zvhA1 ALA 54 HA -0.02 0.10 0.42 -0.75 4.34 4.08 1zvhA1 ALA 54 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1zvhA1 GLY 55 H -0.02 0.04 -0.09 -0.55 8.43 7.81 1zvhA1 GLY 55 HA2 0.00 0.19 0.71 -0.51 4.01 4.40 1zvhA1 GLY 55 HA3 0.01 -0.04 0.31 -0.51 4.01 3.77 1zvhA1 GLY 56 H 0.01 0.54 -0.08 -0.55 8.43 8.34 1zvhA1 GLY 56 HA2 0.03 0.01 0.23 -0.51 4.01 3.77 1zvhA1 GLY 56 HA3 0.02 0.06 0.33 -0.51 4.01 3.92 1zvhA1 THR 57 H 0.04 -0.03 -0.34 -0.55 8.28 7.41 1zvhA1 THR 57 HA -0.04 0.15 0.49 -0.75 4.39 4.24 1zvhA1 THR 57 HB 0.14 -0.12 0.10 -0.04 4.32 4.40 1zvhA1 THR 57 HG23 -0.32 0.02 -0.09 -0.04 1.22 0.79 1zvhA1 PRO 58 HA -0.04 0.29 1.02 -0.51 4.44 5.20 1zvhA1 PRO 58 HB2 -0.33 -0.04 0.05 -0.04 2.28 1.93 1zvhA1 PRO 58 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1zvhA1 PRO 58 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 1zvhA1 PRO 58 HG3 0.09 0.03 0.13 -0.04 2.03 2.24 1zvhA1 PRO 58 HD2 -0.09 0.01 0.31 -0.04 3.68 3.86 1zvhA1 PRO 58 HD3 -0.01 0.36 0.37 -0.04 3.65 4.32 1zvhA1 TYR 59 H -0.11 0.66 0.44 -0.55 8.29 8.73 1zvhA1 TYR 59 HA -0.03 0.16 0.85 -0.75 4.56 4.78 1zvhA1 TYR 59 HB2 -0.06 -0.07 -0.02 -0.04 3.06 2.86 1zvhA1 TYR 59 HB3 -0.03 -0.03 -0.08 -0.04 2.98 2.80 1zvhA1 TYR 59 HD2 0.04 0.04 -0.17 -0.04 7.15 7.02 1zvhA1 TYR 59 HE2 0.15 -0.00 -0.10 -0.04 6.85 6.85 1zvhA1 TYR 60 H 0.20 0.24 0.14 -0.55 8.29 8.32 1zvhA1 TYR 60 HA 0.10 0.30 1.12 -0.75 4.56 5.31 1zvhA1 TYR 60 HB2 0.04 -0.05 -0.02 -0.04 3.06 2.99 1zvhA1 TYR 60 HB3 0.04 0.10 -0.03 -0.04 2.98 3.04 1zvhA1 TYR 60 HD2 0.07 0.03 -0.12 -0.04 7.15 7.09 1zvhA1 TYR 60 HE2 0.08 -0.03 -0.19 -0.04 6.85 6.66 1zvhA1 ALA 61 H 0.16 0.76 0.27 -0.55 8.40 9.05 1zvhA1 ALA 61 HA 0.07 0.04 0.51 -0.75 4.34 4.21 1zvhA1 ALA 61 HB3 0.03 0.09 0.23 -0.04 1.41 1.73 1zvhA1 ASP 62 H 0.04 0.16 0.22 -0.55 8.40 8.28 1zvhA1 ASP 62 HA 0.02 0.12 0.42 -0.75 4.63 4.43 1zvhA1 ASP 62 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1zvhA1 ASP 62 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1zvhA1 SER 63 H -0.02 0.03 -0.27 -0.55 8.46 7.65 1zvhA1 SER 63 HA -0.06 0.11 0.33 -0.75 4.49 4.12 1zvhA1 SER 63 HB2 -0.07 0.03 0.03 -0.04 3.95 3.91 1zvhA1 SER 63 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 1zvhA1 VAL 64 H -0.09 0.34 -0.43 -0.55 8.24 7.51 1zvhA1 VAL 64 HA -0.44 0.27 0.97 -0.75 4.13 4.18 1zvhA1 VAL 64 HB -1.11 -0.08 0.10 -0.04 2.12 0.99 1zvhA1 VAL 64 HG13 -0.50 -0.01 -0.20 -0.04 0.97 0.22 1zvhA1 VAL 64 HG23 0.10 -0.00 -0.06 -0.04 0.95 0.94 1zvhA1 LYS 65 H -0.06 0.32 -0.03 -0.55 8.42 8.09 1zvhA1 LYS 65 HA -0.40 0.00 0.46 -0.75 4.32 3.63 1zvhA1 LYS 65 HB2 0.07 0.04 -0.12 -0.04 1.87 1.82 1zvhA1 LYS 65 HB3 -0.03 0.04 0.11 -0.04 1.79 1.88 1zvhA1 LYS 65 HG2 -0.09 0.03 -0.18 -0.04 1.46 1.18 1zvhA1 LYS 65 HG3 -0.11 -0.03 0.00 -0.04 1.46 1.28 1zvhA1 GLY 66 H -0.34 0.20 0.23 -0.55 8.43 7.98 1zvhA1 GLY 66 HA2 -0.12 -0.03 0.31 -0.51 4.01 3.67 1zvhA1 GLY 66 HA3 -0.09 0.13 0.67 -0.51 4.01 4.21 1zvhA1 ARG 67 H -0.14 0.32 0.03 -0.55 8.46 8.12 1zvhA1 ARG 67 HA 0.00 0.09 0.76 -0.75 4.34 4.43 1zvhA1 ARG 67 HB2 -0.07 0.00 -0.29 -0.04 1.90 1.50 1zvhA1 ARG 67 HB3 -0.14 -0.00 0.09 -0.04 1.80 1.71 1zvhA1 ARG 67 HG2 0.19 0.11 -0.15 -0.04 1.67 1.78 1zvhA1 ARG 67 HG3 0.06 -0.12 -0.10 -0.04 1.67 1.47 1zvhA1 ARG 67 HD2 0.03 0.21 0.05 -0.04 3.22 3.47 1zvhA1 ARG 67 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.03 1zvhA1 PHE 68 H 0.02 0.74 0.36 -0.55 8.34 8.90 1zvhA1 PHE 68 HA -0.05 0.17 0.85 -0.75 4.62 4.84 1zvhA1 PHE 68 HB2 0.04 -0.05 0.03 -0.04 3.15 3.13 1zvhA1 PHE 68 HB3 0.06 -0.02 -0.06 -0.04 3.06 3.00 1zvhA1 PHE 68 HD2 0.02 -0.03 -0.16 -0.04 7.28 7.07 1zvhA1 PHE 68 HE2 0.07 0.09 -0.13 -0.04 7.38 7.37 1zvhA1 PHE 68 HZ 0.02 -0.04 -0.08 -0.04 7.32 7.19 1zvhA1 THR 69 H 0.09 0.54 0.37 -0.55 8.28 8.73 1zvhA1 THR 69 HA 0.19 0.16 0.83 -0.75 4.39 4.82 1zvhA1 THR 69 HB 0.13 0.05 0.02 -0.04 4.32 4.48 1zvhA1 THR 69 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1zvhA1 VAL 70 H 0.49 0.25 0.16 -0.55 8.24 8.59 1zvhA1 VAL 70 HA 0.21 0.34 1.09 -0.75 4.13 5.01 1zvhA1 VAL 70 HB 0.21 -0.06 -0.08 -0.04 2.12 2.15 1zvhA1 VAL 70 HG13 -0.10 0.00 -0.06 -0.04 0.97 0.77 1zvhA1 VAL 70 HG23 0.32 0.02 -0.18 -0.04 0.95 1.07 1zvhA1 SER 71 H 0.25 0.59 0.30 -0.55 8.46 9.06 1zvhA1 SER 71 HA 0.14 0.20 0.80 -0.75 4.49 4.86 1zvhA1 SER 71 HB2 0.10 0.04 0.01 -0.04 3.95 4.06 1zvhA1 SER 71 HB3 0.10 0.04 -0.18 -0.04 3.93 3.84 1zvhA1 LEU 72 H 0.12 0.28 0.16 -0.55 8.37 8.39 1zvhA1 LEU 72 HA 0.15 0.24 1.10 -0.75 4.35 5.09 1zvhA1 LEU 72 HB2 0.09 0.00 -0.18 -0.04 1.64 1.51 1zvhA1 LEU 72 HB3 0.07 0.02 0.02 -0.04 1.64 1.71 1zvhA1 LEU 72 HG 0.04 0.05 -0.17 -0.04 1.64 1.51 1zvhA1 LEU 72 HD13 0.03 0.01 -0.23 -0.04 0.93 0.70 1zvhA1 LEU 72 HD23 0.03 -0.01 -0.40 -0.04 0.89 0.48 1zvhA1 ASP 73 H 0.14 1.03 0.26 -0.55 8.40 9.28 1zvhA1 ASP 73 HA 0.09 0.17 0.91 -0.75 4.63 5.06 1zvhA1 ASP 73 HB2 0.25 0.08 -0.01 -0.04 2.71 2.99 1zvhA1 ASP 73 HB3 0.21 0.02 0.22 -0.04 2.70 3.11 1zvhA1 ASN 74 H 0.04 0.32 -0.00 -0.55 8.53 8.34 1zvhA1 ASN 74 HA 0.02 0.08 0.44 -0.75 4.76 4.54 1zvhA1 ASN 74 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 1zvhA1 ASN 74 HB3 0.01 0.04 -0.01 -0.04 2.79 2.79 1zvhA1 ASN 74 HD21 0.01 0.55 0.14 -0.04 7.03 7.68 1zvhA1 ASN 74 HD22 0.02 -0.06 0.03 -0.04 7.74 7.69 1zvhA1 ALA 75 H 0.04 0.05 -0.24 -0.55 8.40 7.70 1zvhA1 ALA 75 HA 0.02 0.12 0.43 -0.75 4.34 4.15 1zvhA1 ALA 75 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1zvhA1 GLU 76 H 0.05 0.09 -0.29 -0.55 8.60 7.90 1zvhA1 GLU 76 HA 0.02 0.24 0.85 -0.75 4.29 4.64 1zvhA1 GLU 76 HB2 0.08 -0.03 0.01 -0.04 2.09 2.11 1zvhA1 GLU 76 HB3 0.04 0.02 0.09 -0.04 1.99 2.11 1zvhA1 GLU 76 HG2 0.06 -0.12 -0.14 -0.04 2.34 2.09 1zvhA1 GLU 76 HG3 0.07 0.00 -0.05 -0.04 2.34 2.33 1zvhA1 ASN 77 H 0.01 0.11 -0.28 -0.55 8.53 7.83 1zvhA1 ASN 77 HA -0.02 -0.04 0.30 -0.75 4.76 4.25 1zvhA1 ASN 77 HB2 -0.03 0.27 0.03 -0.04 2.88 3.11 1zvhA1 ASN 77 HB3 -0.04 -0.10 0.19 -0.04 2.79 2.79 1zvhA1 ASN 77 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1zvhA1 ASN 77 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.61 1zvhA1 THR 78 H 0.01 0.37 -0.04 -0.55 8.28 8.07 1zvhA1 THR 78 HA -0.12 0.42 1.19 -0.75 4.39 5.13 1zvhA1 THR 78 HB -0.00 -0.13 -0.01 -0.04 4.32 4.13 1zvhA1 THR 78 HG23 -0.60 -0.01 -0.28 -0.04 1.22 0.28 1zvhA1 VAL 79 H -0.15 0.62 0.36 -0.55 8.24 8.52 1zvhA1 VAL 79 HA 0.10 0.19 1.13 -0.75 4.13 4.79 1zvhA1 VAL 79 HB -0.02 -0.03 -0.06 -0.04 2.12 1.97 1zvhA1 VAL 79 HG13 -0.21 0.01 -0.08 -0.04 0.97 0.65 1zvhA1 VAL 79 HG23 0.24 0.03 -0.17 -0.04 0.95 1.01 1zvhA1 TYR 80 H 0.36 0.94 0.41 -0.55 8.29 9.46 1zvhA1 TYR 80 HA 0.29 0.32 1.15 -0.75 4.56 5.57 1zvhA1 TYR 80 HB2 0.08 -0.09 0.00 -0.04 3.06 3.01 1zvhA1 TYR 80 HB3 0.02 0.04 -0.06 -0.04 2.98 2.94 1zvhA1 TYR 80 HD2 0.06 0.09 -0.24 -0.04 7.15 7.01 1zvhA1 TYR 80 HE2 0.05 -0.02 -0.15 -0.04 6.85 6.68 1zvhA1 LEU 81 H -0.12 0.69 0.21 -0.55 8.37 8.61 1zvhA1 LEU 81 HA -0.10 0.25 1.02 -0.75 4.35 4.76 1zvhA1 LEU 81 HB2 -1.85 -0.01 -0.15 -0.04 1.64 -0.41 1zvhA1 LEU 81 HB3 -1.11 -0.10 0.13 -0.04 1.64 0.52 1zvhA1 LEU 81 HG -0.51 0.04 -0.35 -0.04 1.64 0.78 1zvhA1 LEU 81 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 1zvhA1 LEU 81 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.30 1zvhA1 GLN 82 H -0.04 0.82 0.25 -0.55 8.47 8.95 1zvhA1 GLN 82 HA -0.17 0.09 0.79 -0.75 4.36 4.32 1zvhA1 GLN 82 HB2 -0.02 -0.03 0.23 -0.04 2.15 2.28 1zvhA1 GLN 82 HB3 -0.08 0.03 0.01 -0.04 2.02 1.94 1zvhA1 MET 83 H -0.37 0.86 0.39 -0.55 8.47 8.81 1zvhA1 MET 83 HA -1.25 0.10 0.82 -0.75 4.52 3.44 1zvhA1 MET 83 HB2 -0.49 -0.09 0.25 -0.04 2.15 1.79 1zvhA1 MET 83 HB3 -0.84 0.01 -0.00 -0.04 2.03 1.16 1zvhA1 MET 83 HG2 -1.43 -0.01 -0.16 -0.04 2.63 0.99 1zvhA1 MET 83 HG3 -0.73 0.08 -0.20 -0.04 2.56 1.66 1zvhA1 MET 83 HE3 -0.72 0.01 -0.11 -0.04 2.10 1.23 1zvhA1 ASN 84 H -0.02 0.31 0.03 -0.55 8.53 8.31 1zvhA1 ASN 84 HA -0.04 0.09 0.76 -0.75 4.76 4.80 1zvhA1 ASN 84 HB2 0.05 0.26 0.00 -0.04 2.88 3.15 1zvhA1 ASN 84 HB3 0.00 -0.07 0.06 -0.04 2.79 2.75 1zvhA1 ASN 84 HD21 -0.02 -0.13 -0.06 -0.04 7.03 6.78 1zvhA1 ASN 84 HD22 0.02 0.52 0.09 -0.04 7.74 8.33 1zvhA1 SER 85 H 0.01 0.16 0.06 -0.55 8.46 8.15 1zvhA1 SER 85 HA 0.02 0.06 0.34 -0.75 4.49 4.16 1zvhA1 SER 85 HB2 0.06 0.11 -0.07 -0.04 3.95 4.00 1zvhA1 SER 85 HB3 0.03 -0.04 0.15 -0.04 3.93 4.02 1zvhA1 LEU 86 H 0.03 0.63 -0.29 -0.55 8.37 8.20 1zvhA1 LEU 86 HA 0.19 0.08 0.28 -0.75 4.35 4.14 1zvhA1 LEU 86 HB2 0.01 0.03 -0.21 -0.04 1.64 1.43 1zvhA1 LEU 86 HB3 0.04 -0.06 -0.28 -0.04 1.64 1.30 1zvhA1 LEU 86 HG -0.05 0.12 -0.35 -0.04 1.64 1.32 1zvhA1 LEU 86 HD13 -0.11 -0.04 -0.39 -0.04 0.93 0.35 1zvhA1 LEU 86 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1zvhA1 LYS 87 H 0.11 0.20 0.16 -0.55 8.42 8.33 1zvhA1 LYS 87 HA 0.03 0.16 0.84 -0.75 4.32 4.60 1zvhA1 LYS 87 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 1zvhA1 LYS 87 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1zvhA1 LYS 87 HG2 0.02 0.02 -0.12 -0.04 1.46 1.34 1zvhA1 LYS 87 HG3 0.04 0.28 -0.17 -0.04 1.46 1.56 1zvhA1 LYS 87 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 1zvhA1 LYS 87 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 1zvhA1 LYS 87 HE2 -0.03 0.12 0.00 -0.04 2.99 3.04 1zvhA1 LYS 87 HE3 -0.01 -0.13 -0.02 -0.04 2.99 2.79 1zvhA1 PRO 88 HA 0.04 0.22 0.50 -0.51 4.44 4.69 1zvhA1 PRO 88 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 1zvhA1 PRO 88 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 1zvhA1 PRO 88 HG2 0.02 0.06 0.09 -0.04 2.03 2.17 1zvhA1 PRO 88 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 1zvhA1 PRO 88 HD2 0.02 0.13 0.21 -0.04 3.68 4.01 1zvhA1 PRO 88 HD3 0.02 0.13 0.20 -0.04 3.65 3.96 1zvhA1 GLU 89 H 0.03 0.10 -0.23 -0.55 8.60 7.96 1zvhA1 GLU 89 HA 0.04 0.10 0.37 -0.75 4.29 4.04 1zvhA1 ASP 90 H 0.09 0.47 -0.62 -0.55 8.40 7.79 1zvhA1 ASP 90 HA 0.19 0.11 0.52 -0.75 4.63 4.70 1zvhA1 ASP 90 HB2 0.18 0.09 -0.01 -0.04 2.71 2.93 1zvhA1 ASP 90 HB3 0.39 -0.03 -0.00 -0.04 2.70 3.01 1zvhA1 THR 91 H 0.10 0.50 -0.20 -0.55 8.28 8.13 1zvhA1 THR 91 HA 0.14 0.14 0.48 -0.75 4.39 4.39 1zvhA1 THR 91 HB 0.06 0.09 0.23 -0.04 4.32 4.67 1zvhA1 THR 91 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 1zvhA1 ALA 92 H 0.21 0.61 0.47 -0.55 8.40 9.15 1zvhA1 ALA 92 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 1zvhA1 ALA 92 HB3 -0.05 0.04 -0.32 -0.04 1.41 1.04 1zvhA1 LEU 93 H 0.04 0.82 0.29 -0.55 8.37 8.98 1zvhA1 LEU 93 HA 0.05 0.05 0.62 -0.75 4.35 4.31 1zvhA1 LEU 93 HB2 0.08 0.09 0.19 -0.04 1.64 1.97 1zvhA1 LEU 93 HB3 -0.34 0.00 -0.11 -0.04 1.64 1.15 1zvhA1 LEU 93 HG 0.03 -0.04 -0.04 -0.04 1.64 1.56 1zvhA1 LEU 93 HD13 0.08 0.01 -0.04 -0.04 0.93 0.95 1zvhA1 LEU 93 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 1zvhA1 TYR 94 H 0.22 0.87 0.28 -0.55 8.29 9.10 1zvhA1 TYR 94 HA 0.24 0.26 1.08 -0.75 4.56 5.39 1zvhA1 TYR 94 HB2 0.05 0.04 0.17 -0.04 3.06 3.29 1zvhA1 TYR 94 HB3 0.26 -0.05 -0.07 -0.04 2.98 3.08 1zvhA1 TYR 94 HD2 0.05 0.03 -0.17 -0.04 7.15 7.02 1zvhA1 TYR 94 HE2 0.14 0.08 -0.07 -0.04 6.85 6.96 1zvhA1 TYR 95 H 0.55 1.15 0.43 -0.55 8.29 9.86 1zvhA1 TYR 95 HA 0.31 -0.04 0.93 -0.75 4.56 5.00 1zvhA1 TYR 95 HB2 0.52 -0.03 0.04 -0.04 3.06 3.56 1zvhA1 TYR 95 HB3 0.55 0.09 -0.09 -0.04 2.98 3.49 1zvhA1 TYR 95 HD2 0.19 0.13 -0.24 -0.04 7.15 7.19 1zvhA1 TYR 95 HE2 0.02 0.07 -0.14 -0.04 6.85 6.76 1zvhA1 CYS 96 H 0.14 -0.01 0.23 -0.55 8.50 8.31 1zvhA1 CYS 96 HA -0.81 0.32 0.81 -0.75 4.58 4.14 1zvhA1 CYS 96 HB2 -0.79 0.01 0.02 -0.04 2.97 2.17 1zvhA1 CYS 96 HB3 -0.20 -0.15 0.05 -0.04 2.97 2.64 1zvhA1 ALA 97 H -0.37 0.66 0.39 -0.55 8.40 8.53 1zvhA1 ALA 97 HA -0.49 0.29 0.86 -0.75 4.34 4.25 1zvhA1 ALA 97 HB3 -1.33 -0.01 -0.13 -0.04 1.41 -0.10 1zvhA1 ALA 98 H -0.21 0.58 0.33 -0.55 8.40 8.56 1zvhA1 ALA 98 HA 0.06 0.38 1.17 -0.75 4.34 5.19 1zvhA1 ALA 98 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1zvhA1 ALA 99 H -0.14 0.69 0.40 -0.55 8.40 8.81 1zvhA1 ALA 99 HA -0.30 0.02 1.13 -0.75 4.34 4.44 1zvhA1 ALA 99 HB3 -0.75 0.02 -0.06 -0.04 1.41 0.58 1zvhA1 ARG 100 H -0.13 0.18 0.18 -0.55 8.46 8.14 1zvhA1 ARG 100 HA -0.09 0.27 0.85 -0.75 4.34 4.62 1zvhA1 ARG 100 HB2 -0.06 0.13 0.09 -0.04 1.90 2.01 1zvhA1 ARG 100 HB3 -0.06 -0.07 0.27 -0.04 1.80 1.91 1zvhA1 ARG 100 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 1zvhA1 ARG 100 HG3 -0.04 -0.07 0.06 -0.04 1.67 1.58 1zvhA1 ARG 100 HD2 -0.02 0.03 0.04 -0.04 3.22 3.22 1zvhA1 ARG 100 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 1zvhA1 GLN 101 H -0.07 0.19 0.18 -0.55 8.47 8.22 1zvhA1 GLN 101 HA -0.08 0.01 0.46 -0.75 4.36 4.00 1zvhA1 GLN 101 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 1zvhA1 GLN 101 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1zvhA1 GLN 101 HG2 0.14 0.01 -0.10 -0.04 2.40 2.41 1zvhA1 GLN 101 HG3 0.20 -0.04 0.07 -0.04 2.39 2.58 1zvhA1 GLN 101 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 1zvhA1 GLN 101 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.71 1zvhA1 GLY 102 H -0.09 0.08 0.12 -0.55 8.43 7.98 1zvhA1 GLY 102 HA2 0.20 -0.03 0.30 -0.51 4.01 3.97 1zvhA1 GLY 102 HA3 0.06 0.23 0.79 -0.51 4.01 4.59 1zvhA1 TRP 103 H -0.58 0.22 -0.07 -0.55 7.97 6.99 1zvhA1 TRP 103 HA -0.18 0.09 0.66 -0.75 4.62 4.43 1zvhA1 TRP 103 HB2 -0.21 0.16 -0.12 -0.04 3.23 3.03 1zvhA1 TRP 103 HB3 -0.33 0.08 -0.04 -0.04 3.23 2.91 1zvhA1 TRP 103 HD1 -0.40 0.05 -0.33 -0.04 7.22 6.50 1zvhA1 TRP 103 HE1 0.15 0.62 0.07 -0.04 10.20 11.00 1zvhA1 TRP 103 HE3 0.03 0.23 0.13 -0.04 7.59 7.94 1zvhA1 TRP 103 HZ2 0.14 -0.04 -0.02 -0.04 7.44 7.47 1zvhA1 TRP 103 HZ3 0.17 0.05 -0.02 -0.04 7.13 7.29 1zvhA1 TRP 103 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 1zvhA1 TYR 104 H -0.90 0.17 -0.03 -0.55 8.29 6.98 1zvhA1 TYR 104 HA -0.36 0.29 0.94 -0.75 4.56 4.68 1zvhA1 TYR 104 HB2 -0.29 0.02 0.02 -0.04 3.06 2.77 1zvhA1 TYR 104 HB3 -0.18 0.04 0.14 -0.04 2.98 2.93 1zvhA1 TYR 104 HD2 0.01 0.06 -0.12 -0.04 7.15 7.06 1zvhA1 TYR 104 HE2 0.02 0.06 -0.06 -0.04 6.85 6.83 1zvhA1 ILE 105 H -1.72 0.20 -0.29 -0.55 8.25 5.89 1zvhA1 ILE 105 HA -0.39 0.23 0.77 -0.75 4.18 4.04 1zvhA1 ILE 105 HB -0.28 -0.02 0.15 -0.04 1.89 1.69 1zvhA1 ILE 105 HG12 -0.32 0.12 -0.09 -0.04 1.49 1.16 1zvhA1 ILE 105 HG13 -0.91 -0.15 -0.32 -0.04 1.21 -0.21 1zvhA1 ILE 105 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1zvhA1 ILE 105 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.63 1zvhA1 PRO 106 HA -0.36 0.10 0.19 -0.51 4.44 3.87 1zvhA1 PRO 106 HB2 -0.43 -0.01 -0.15 -0.04 2.28 1.64 1zvhA1 PRO 106 HB3 -0.50 0.04 -0.14 -0.04 2.02 1.37 1zvhA1 PRO 106 HG2 -2.40 0.08 -0.09 -0.04 2.03 -0.42 1zvhA1 PRO 106 HG3 -1.45 0.07 -0.13 -0.04 2.03 0.48 1zvhA1 PRO 106 HD2 -0.49 0.07 0.02 -0.04 3.68 3.24 1zvhA1 PRO 106 HD3 -0.62 0.36 -0.28 -0.04 3.65 3.07 1zvhA1 LEU 107 H -0.04 0.10 -0.40 -0.55 8.37 7.49 1zvhA1 LEU 107 HA -0.12 0.21 0.59 -0.75 4.35 4.28 1zvhA1 LEU 107 HB2 0.04 0.01 -0.11 -0.04 1.64 1.55 1zvhA1 LEU 107 HB3 -0.01 0.01 0.02 -0.04 1.64 1.63 1zvhA1 LEU 107 HG 0.00 -0.06 -0.34 -0.04 1.64 1.21 1zvhA1 LEU 107 HD13 0.07 0.01 -0.50 -0.04 0.93 0.47 1zvhA1 LEU 107 HD23 -0.08 0.04 -0.69 -0.04 0.89 0.12 1zvhA1 ASN 108 H 0.41 0.56 -0.46 -0.55 8.53 8.49 1zvhA1 ASN 108 HA 0.40 0.12 0.80 -0.75 4.76 5.32 1zvhA1 ASN 108 HB2 0.32 -0.01 -0.03 -0.04 2.88 3.12 1zvhA1 ASN 108 HB3 0.82 0.08 0.13 -0.04 2.79 3.78 1zvhA1 ASN 108 HD21 0.25 0.03 -0.01 -0.04 7.03 7.26 1zvhA1 ASN 108 HD22 0.26 0.02 -0.02 -0.04 7.74 7.96 1zvhA1 SER 109 H 0.31 0.19 0.01 -0.55 8.46 8.43 1zvhA1 SER 109 HA -0.27 0.12 0.18 -0.75 4.49 3.76 1zvhA1 SER 109 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.94 1zvhA1 SER 109 HB3 -0.72 0.00 -0.06 -0.04 3.93 3.12 1zvhA1 TYR 110 H 0.14 0.00 -0.47 -0.55 8.29 7.41 1zvhA1 TYR 110 HA -0.27 0.09 0.22 -0.75 4.56 3.85 1zvhA1 TYR 110 HB2 -0.16 -0.04 0.04 -0.04 3.06 2.85 1zvhA1 TYR 110 HB3 -1.02 -0.04 -0.00 -0.04 2.98 1.88 1zvhA1 TYR 110 HD2 -0.58 -0.03 -0.07 -0.04 7.15 6.43 1zvhA1 TYR 110 HE2 -0.10 0.00 -0.03 -0.04 6.85 6.68 1zvhA1 GLY 111 H -2.14 0.12 -0.26 -0.55 8.43 5.61 1zvhA1 GLY 111 HA2 -0.99 0.17 0.51 -0.51 4.01 3.20 1zvhA1 GLY 111 HA3 -1.89 -0.08 0.23 -0.51 4.01 1.76 1zvhA1 TYR 112 H -0.20 0.43 -0.45 -0.55 8.29 7.52 1zvhA1 TYR 112 HA -0.27 -0.04 0.59 -0.75 4.56 4.09 1zvhA1 TYR 112 HB2 -0.48 0.14 0.03 -0.04 3.06 2.71 1zvhA1 TYR 112 HB3 -1.01 0.01 -0.12 -0.04 2.98 1.82 1zvhA1 TYR 112 HD2 -0.22 -0.06 -0.46 -0.04 7.15 6.36 1zvhA1 TYR 112 HE2 0.23 0.06 -0.36 -0.04 6.85 6.74 1zvhA1 ASN 113 H -0.28 0.46 0.55 -0.55 8.53 8.72 1zvhA1 ASN 113 HA -0.25 0.22 0.89 -0.75 4.76 4.87 1zvhA1 ASN 113 HB2 -0.61 -0.03 0.06 -0.04 2.88 2.26 1zvhA1 ASN 113 HB3 -0.53 -0.01 0.12 -0.04 2.79 2.32 1zvhA1 ASN 113 HD21 -0.24 0.05 -0.10 -0.04 7.03 6.69 1zvhA1 ASN 113 HD22 -0.27 0.02 -0.13 -0.04 7.74 7.33 1zvhA1 TYR 114 H -0.27 0.38 0.29 -0.55 8.29 8.14 1zvhA1 TYR 114 HA -0.00 0.22 0.97 -0.75 4.56 5.00 1zvhA1 TYR 114 HB2 -0.16 -0.15 0.05 -0.04 3.06 2.76 1zvhA1 TYR 114 HB3 -0.07 0.07 -0.06 -0.04 2.98 2.88 1zvhA1 TYR 114 HD2 -0.06 0.02 -0.02 -0.04 7.15 7.06 1zvhA1 TYR 114 HE2 -0.04 0.07 -0.03 -0.04 6.85 6.81 1zvhA1 TRP 115 H 0.28 0.28 0.21 -0.55 7.97 8.19 1zvhA1 TRP 115 HA 0.03 0.25 1.12 -0.75 4.62 5.27 1zvhA1 TRP 115 HB2 -0.02 -0.02 0.04 -0.04 3.23 3.19 1zvhA1 TRP 115 HB3 -0.00 0.12 0.05 -0.04 3.23 3.35 1zvhA1 TRP 115 HD1 -0.12 0.02 -0.35 -0.04 7.22 6.73 1zvhA1 TRP 115 HE1 -0.22 0.23 -0.24 -0.04 10.20 9.94 1zvhA1 TRP 115 HE3 -0.07 0.02 -0.11 -0.04 7.59 7.38 1zvhA1 TRP 115 HZ2 -0.46 0.19 -0.05 -0.04 7.44 7.09 1zvhA1 TRP 115 HZ3 -0.24 -0.06 -0.18 -0.04 7.13 6.61 1zvhA1 TRP 115 HH2 -1.48 -0.11 -0.13 -0.04 7.19 5.43 1zvhA1 GLY 116 H 0.27 0.62 0.31 -0.55 8.43 9.09 1zvhA1 GLY 116 HA2 0.13 0.34 0.79 -0.51 4.01 4.76 1zvhA1 GLY 116 HA3 0.12 -0.18 0.39 -0.51 4.01 3.84 1zvhA1 GLN 117 H 0.12 0.09 0.25 -0.55 8.47 8.39 1zvhA1 GLN 117 HA 0.18 0.16 0.54 -0.75 4.36 4.49 1zvhA1 GLY 118 H 0.11 -0.15 -0.14 -0.55 8.43 7.71 1zvhA1 GLY 118 HA2 -0.22 0.17 0.28 -0.51 4.01 3.73 1zvhA1 GLY 118 HA3 -0.82 0.16 0.44 -0.51 4.01 3.29 1zvhA1 THR 119 H 0.10 0.73 0.32 -0.55 8.28 8.88 1zvhA1 THR 119 HA 0.02 0.17 0.87 -0.75 4.39 4.70 1zvhA1 THR 119 HB 0.10 -0.04 -0.04 -0.04 4.32 4.29 1zvhA1 THR 119 HG23 0.13 0.06 0.03 -0.04 1.22 1.40 1zvhA1 GLN 120 H 0.02 0.14 0.15 -0.55 8.47 8.23 1zvhA1 GLN 120 HA 0.07 0.16 0.69 -0.75 4.36 4.54 1zvhA1 GLN 120 HB2 0.02 0.04 0.05 -0.04 2.15 2.22 1zvhA1 GLN 120 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 1zvhA1 GLN 120 HG2 0.03 -0.02 -0.12 -0.04 2.40 2.25 1zvhA1 GLN 120 HG3 0.03 -0.03 -0.43 -0.04 2.39 1.93 1zvhA1 GLN 120 HE21 0.08 -0.07 -0.12 -0.04 6.97 6.81 1zvhA1 GLN 120 HE22 0.07 0.07 -0.40 -0.04 7.69 7.38 1zvhA1 VAL 121 H 0.15 0.73 0.39 -0.55 8.24 8.96 1zvhA1 VAL 121 HA -0.04 0.18 1.01 -0.75 4.13 4.53 1zvhA1 VAL 121 HB 0.11 0.11 0.19 -0.04 2.12 2.49 1zvhA1 VAL 121 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.53 1zvhA1 VAL 121 HG23 -0.42 -0.01 -0.15 -0.04 0.95 0.33 1zvhA1 THR 122 H -0.00 0.70 0.27 -0.55 8.28 8.69 1zvhA1 THR 122 HA 0.05 0.14 1.01 -0.75 4.39 4.84 1zvhA1 THR 122 HB 0.01 -0.08 0.06 -0.04 4.32 4.27 1zvhA1 THR 122 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1zvhA1 VAL 123 H 0.04 0.24 0.10 -0.55 8.24 8.08 1zvhA1 VAL 123 HA 0.01 0.38 0.88 -0.75 4.13 4.65 1zvhA1 VAL 123 HB 0.05 -0.03 -0.24 -0.04 2.12 1.86 1zvhA1 VAL 123 HG13 0.02 -0.03 -0.69 -0.04 0.97 0.23 1zvhA1 VAL 123 HG23 0.04 0.01 -0.41 -0.04 0.95 0.55 1zvhA1 SER 124 H 0.01 0.70 0.19 -0.55 8.46 8.82 1zvhA1 SER 124 HA 0.01 0.25 0.75 -0.75 4.49 4.75 1zvhA1 SER 124 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 1zvhA1 SER 124 HB3 0.01 0.02 0.05 -0.04 3.93 3.97