============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 33 0.840 11.042 16.989 49.148 -99.200 -91.000 TRP 36 1.040 9.528 9.683 38.450 -99.200 -91.000 TRP6 36 1.020 10.395 9.825 36.260 -99.200 -91.000 HIS 43 0.900 -6.978 14.067 27.331 -99.200 -91.000 PHE 45 1.000 -2.715 13.164 32.807 -99.200 -91.000 PHE 63 1.000 4.661 1.458 36.958 -99.200 -91.000 TYR 87 0.840 5.059 5.534 32.438 -99.200 -91.000 PHE 88 1.000 3.257 14.312 30.841 -99.200 -91.000 TRP 92 1.040 9.268 22.180 46.163 -99.200 -91.000 TRP6 92 1.020 7.191 23.197 45.710 -99.200 -91.000 TYR 93 0.840 13.540 23.021 39.843 -99.200 -91.000 HIS 96 0.900 9.110 27.378 40.253 -99.200 -91.000 PHE 99 1.000 3.564 18.423 36.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oaxN1 ALA 2 HA -0.19 -0.12 0.22 -0.75 4.34 3.49 1oaxN1 ALA 2 HB3 -0.80 -0.02 -0.01 -0.04 1.41 0.54 1oaxN1 VAL 3 H -0.07 0.03 0.16 -0.55 8.24 7.81 1oaxN1 VAL 3 HA 0.00 0.23 0.83 -0.75 4.13 4.44 1oaxN1 VAL 3 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 1oaxN1 VAL 3 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1oaxN1 VAL 3 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.79 1oaxN1 VAL 4 H 0.06 0.29 0.13 -0.55 8.24 8.17 1oaxN1 VAL 4 HA 0.06 0.36 0.99 -0.75 4.13 4.79 1oaxN1 VAL 4 HB 0.07 0.07 -0.20 -0.04 2.12 2.01 1oaxN1 VAL 4 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 1oaxN1 VAL 4 HG23 0.12 0.02 -0.17 -0.04 0.95 0.88 1oaxN1 THR 5 H 0.05 0.54 0.33 -0.55 8.28 8.66 1oaxN1 THR 5 HA 0.06 0.11 1.02 -0.75 4.39 4.82 1oaxN1 THR 5 HB 0.05 -0.05 0.08 -0.04 4.32 4.36 1oaxN1 THR 5 HG23 0.04 0.02 -0.07 -0.04 1.22 1.18 1oaxN1 GLN 6 H 0.07 0.17 0.24 -0.55 8.47 8.40 1oaxN1 GLN 6 HA 0.10 0.31 0.93 -0.75 4.36 4.94 1oaxN1 GLN 6 HB2 0.08 0.05 -0.07 -0.04 2.15 2.17 1oaxN1 GLN 6 HB3 0.14 0.06 0.14 -0.04 2.02 2.31 1oaxN1 GLN 6 HG2 0.05 0.17 0.02 -0.04 2.40 2.60 1oaxN1 GLN 6 HG3 0.06 -0.18 -0.21 -0.04 2.39 2.02 1oaxN1 GLN 6 HE21 0.21 0.36 0.09 -0.04 6.97 7.59 1oaxN1 GLN 6 HE22 0.30 0.06 0.01 -0.04 7.69 8.01 1oaxN1 GLU 7 H 0.10 0.12 0.17 -0.55 8.60 8.44 1oaxN1 GLU 7 HA 0.05 0.05 0.60 -0.75 4.29 4.24 1oaxN1 GLU 7 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 1oaxN1 GLU 7 HB3 0.04 0.02 -0.04 -0.04 1.99 1.97 1oaxN1 GLU 7 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 1oaxN1 GLU 7 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1oaxN1 SER 8 H 0.04 0.09 0.20 -0.55 8.46 8.25 1oaxN1 SER 8 HA 0.03 0.21 0.49 -0.75 4.49 4.47 1oaxN1 SER 8 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 1oaxN1 SER 8 HB3 0.03 -0.04 0.19 -0.04 3.93 4.06 1oaxN1 ALA 9 H 0.03 0.15 0.04 -0.55 8.40 8.06 1oaxN1 ALA 9 HA 0.03 0.11 0.72 -0.75 4.34 4.45 1oaxN1 ALA 9 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1oaxN1 LEU 10 H 0.03 0.66 0.24 -0.55 8.37 8.75 1oaxN1 LEU 10 HA 0.01 0.14 0.97 -0.75 4.35 4.72 1oaxN1 LEU 10 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 1oaxN1 LEU 10 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 1oaxN1 LEU 10 HG 0.02 -0.12 -0.43 -0.04 1.64 1.07 1oaxN1 LEU 10 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.82 1oaxN1 LEU 10 HD23 0.01 0.04 0.05 -0.04 0.89 0.95 1oaxN1 THR 11 H 0.00 0.17 0.21 -0.55 8.28 8.11 1oaxN1 THR 11 HA 0.00 0.27 1.06 -0.75 4.39 4.97 1oaxN1 THR 11 HB -0.00 -0.03 0.12 -0.04 4.32 4.36 1oaxN1 THR 11 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.09 1oaxN1 THR 12 H -0.01 0.64 0.37 -0.55 8.28 8.73 1oaxN1 THR 12 HA -0.02 0.11 0.55 -0.75 4.39 4.27 1oaxN1 THR 12 HB -0.03 0.03 -0.24 -0.04 4.32 4.03 1oaxN1 THR 12 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.89 1oaxN1 SER 13 H -0.02 0.16 0.13 -0.55 8.46 8.18 1oaxN1 SER 13 HA -0.01 0.05 0.88 -0.75 4.49 4.65 1oaxN1 SER 13 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 1oaxN1 SER 13 HB3 -0.01 0.16 0.08 -0.04 3.93 4.11 1oaxN1 PRO 14 HA -0.02 0.24 0.43 -0.51 4.44 4.57 1oaxN1 PRO 14 HB2 -0.01 0.03 0.03 -0.04 2.28 2.28 1oaxN1 PRO 14 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1oaxN1 PRO 14 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 1oaxN1 PRO 14 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.99 1oaxN1 PRO 14 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 1oaxN1 PRO 14 HD3 -0.01 -0.08 0.14 -0.04 3.65 3.66 1oaxN1 GLY 15 H -0.04 0.63 0.14 -0.55 8.43 8.62 1oaxN1 GLY 15 HA2 -0.04 0.01 0.32 -0.51 4.01 3.79 1oaxN1 GLY 15 HA3 -0.03 0.11 0.51 -0.51 4.01 4.09 1oaxN1 GLU 16 H -0.04 0.32 -0.49 -0.55 8.60 7.85 1oaxN1 GLU 16 HA -0.04 0.13 0.55 -0.75 4.29 4.18 1oaxN1 GLU 16 HB2 -0.04 0.06 0.08 -0.04 2.09 2.15 1oaxN1 GLU 16 HB3 -0.04 0.05 0.13 -0.04 1.99 2.09 1oaxN1 GLU 16 HG2 -0.03 0.07 -0.11 -0.04 2.34 2.24 1oaxN1 GLU 16 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.26 1oaxN1 THR 17 H -0.05 0.18 0.22 -0.55 8.28 8.08 1oaxN1 THR 17 HA -0.09 0.32 1.11 -0.75 4.39 4.98 1oaxN1 THR 17 HB -0.05 -0.03 0.15 -0.04 4.32 4.34 1oaxN1 THR 17 HG23 -0.08 0.01 -0.18 -0.04 1.22 0.93 1oaxN1 VAL 18 H -0.12 0.53 0.27 -0.55 8.24 8.37 1oaxN1 VAL 18 HA -0.07 0.14 0.91 -0.75 4.13 4.36 1oaxN1 VAL 18 HB -0.07 -0.00 -0.22 -0.04 2.12 1.78 1oaxN1 VAL 18 HG13 -0.13 0.01 -0.06 -0.04 0.97 0.75 1oaxN1 VAL 18 HG23 -0.07 0.01 -0.22 -0.04 0.95 0.64 1oaxN1 THR 19 H -0.07 0.20 0.13 -0.55 8.28 7.99 1oaxN1 THR 19 HA -0.15 0.32 1.03 -0.75 4.39 4.83 1oaxN1 THR 19 HB -0.05 -0.04 0.07 -0.04 4.32 4.27 1oaxN1 THR 19 HG23 -0.07 0.02 -0.23 -0.04 1.22 0.89 1oaxN1 LEU 20 H -0.23 0.76 0.36 -0.55 8.37 8.71 1oaxN1 LEU 20 HA 0.00 0.08 0.82 -0.75 4.35 4.50 1oaxN1 LEU 20 HB2 -0.35 0.04 0.15 -0.04 1.64 1.44 1oaxN1 LEU 20 HB3 0.16 0.01 0.03 -0.04 1.64 1.80 1oaxN1 LEU 20 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 1oaxN1 LEU 20 HD13 -0.22 -0.01 -0.26 -0.04 0.93 0.39 1oaxN1 LEU 20 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1oaxN1 THR 21 H 0.16 0.10 0.22 -0.55 8.28 8.21 1oaxN1 THR 21 HA 0.28 0.35 1.12 -0.75 4.39 5.39 1oaxN1 THR 21 HB 0.12 0.01 0.04 -0.04 4.32 4.44 1oaxN1 THR 21 HG23 0.05 0.01 -0.25 -0.04 1.22 0.99 1oaxN1 CYS 22 H 0.23 0.49 0.26 -0.55 8.50 8.93 1oaxN1 CYS 22 HA 0.07 0.18 0.85 -0.75 4.58 4.93 1oaxN1 CYS 22 HB2 -0.11 0.01 -0.20 -0.04 2.97 2.62 1oaxN1 CYS 22 HB3 0.11 -0.07 0.16 -0.04 2.97 3.12 1oaxN1 ARG 23 H 0.05 0.61 0.36 -0.55 8.46 8.93 1oaxN1 ARG 23 HA 0.05 0.14 0.96 -0.75 4.34 4.74 1oaxN1 ARG 23 HB2 0.05 -0.03 -0.04 -0.04 1.90 1.85 1oaxN1 ARG 23 HB3 0.05 0.03 0.14 -0.04 1.80 1.98 1oaxN1 ARG 23 HG2 0.04 -0.02 -0.34 -0.04 1.67 1.31 1oaxN1 ARG 23 HG3 0.04 0.07 0.03 -0.04 1.67 1.77 1oaxN1 ARG 23 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.10 1oaxN1 ARG 23 HD3 0.03 0.05 -0.07 -0.04 3.22 3.19 1oaxN1 SER 24 H 0.05 0.28 0.26 -0.55 8.46 8.50 1oaxN1 SER 24 HA 0.10 0.18 0.94 -0.75 4.49 4.97 1oaxN1 SER 24 HB2 0.09 -0.04 -0.01 -0.04 3.95 3.95 1oaxN1 SER 24 HB3 0.07 0.32 0.09 -0.04 3.93 4.37 1oaxN1 SER 25 H 0.05 0.27 0.25 -0.55 8.46 8.48 1oaxN1 SER 25 HA 0.02 0.11 0.55 -0.75 4.49 4.42 1oaxN1 SER 25 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 1oaxN1 SER 25 HB3 -0.00 0.13 0.22 -0.04 3.93 4.24 1oaxN1 THR 26 H 0.04 0.03 -0.07 -0.55 8.28 7.73 1oaxN1 THR 26 HA -0.00 0.11 0.33 -0.75 4.39 4.07 1oaxN1 THR 26 HB 0.01 0.03 0.11 -0.04 4.32 4.42 1oaxN1 THR 26 HG23 -0.12 -0.01 0.03 -0.04 1.22 1.08 1oaxN1 GLY 27 H 0.04 0.21 -0.60 -0.55 8.43 7.54 1oaxN1 GLY 27 HA2 0.02 0.03 0.20 -0.51 4.01 3.75 1oaxN1 GLY 27 HA3 0.02 0.13 0.76 -0.51 4.01 4.41 1oaxN1 ALA 28 H 0.02 0.09 0.13 -0.55 8.40 8.09 1oaxN1 ALA 28 HA 0.02 0.16 0.57 -0.75 4.34 4.34 1oaxN1 ALA 28 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1oaxN1 VAL 29 H 0.02 0.69 0.30 -0.55 8.24 8.70 1oaxN1 VAL 29 HA -0.02 0.03 0.60 -0.75 4.13 3.99 1oaxN1 VAL 29 HB 0.02 -0.01 -0.06 -0.04 2.12 2.03 1oaxN1 VAL 29 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1oaxN1 VAL 29 HG23 0.02 0.05 0.18 -0.04 0.95 1.16 1oaxN1 THR 30 H -0.06 0.12 0.15 -0.55 8.28 7.94 1oaxN1 THR 30 HA -0.04 0.28 0.82 -0.75 4.39 4.70 1oaxN1 THR 30 HB -0.05 -0.07 0.14 -0.04 4.32 4.30 1oaxN1 THR 30 HG23 -0.02 0.09 -0.22 -0.04 1.22 1.03 1oaxN1 THR 31 H -0.09 0.23 0.13 -0.55 8.28 8.01 1oaxN1 THR 31 HA -0.17 0.08 0.44 -0.75 4.39 4.00 1oaxN1 THR 31 HB -0.19 0.06 0.07 -0.04 4.32 4.22 1oaxN1 THR 31 HG23 -0.05 0.02 0.05 -0.04 1.22 1.19 1oaxN1 SER 32 H -0.17 0.07 -0.25 -0.55 8.46 7.56 1oaxN1 SER 32 HA -0.54 0.14 0.47 -0.75 4.49 3.81 1oaxN1 SER 32 HB2 0.05 0.07 0.06 -0.04 3.95 4.09 1oaxN1 SER 32 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 1oaxN1 ASN 33 H -0.17 0.27 -0.48 -0.55 8.53 7.61 1oaxN1 ASN 33 HA 0.01 0.42 0.87 -0.75 4.76 5.31 1oaxN1 ASN 33 HB2 -0.11 0.15 0.09 -0.04 2.88 2.97 1oaxN1 ASN 33 HB3 -0.18 -0.12 0.10 -0.04 2.79 2.56 1oaxN1 ASN 33 HD21 -0.33 -0.05 -0.02 -0.04 7.03 6.58 1oaxN1 ASN 33 HD22 -0.36 0.72 0.22 -0.04 7.74 8.28 1oaxN1 TYR 34 H -0.40 0.41 -0.25 -0.55 8.29 7.51 1oaxN1 TYR 34 HA -0.01 -0.00 0.30 -0.75 4.56 4.09 1oaxN1 TYR 34 HB2 -0.06 0.07 -0.22 -0.04 3.06 2.81 1oaxN1 TYR 34 HB3 -0.08 -0.12 0.16 -0.04 2.98 2.90 1oaxN1 TYR 34 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 1oaxN1 TYR 34 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1oaxN1 ALA 35 H 0.01 0.05 -0.12 -0.55 8.40 7.80 1oaxN1 ALA 35 HA -0.08 0.25 0.37 -0.75 4.34 4.13 1oaxN1 ALA 35 HB3 0.03 -0.00 0.01 -0.04 1.41 1.41 1oaxN1 ASN 36 H -0.19 0.59 0.47 -0.55 8.53 8.86 1oaxN1 ASN 36 HA 0.09 0.36 1.14 -0.75 4.76 5.60 1oaxN1 ASN 36 HB2 -0.11 -0.01 0.17 -0.04 2.88 2.89 1oaxN1 ASN 36 HB3 0.01 -0.02 0.02 -0.04 2.79 2.75 1oaxN1 ASN 36 HD21 -0.00 -0.14 0.04 -0.04 7.03 6.88 1oaxN1 ASN 36 HD22 0.00 0.35 -0.02 -0.04 7.74 8.03 1oaxN1 TRP 37 H 0.28 0.67 0.38 -0.55 7.97 8.75 1oaxN1 TRP 37 HA 0.16 0.30 0.93 -0.75 4.62 5.25 1oaxN1 TRP 37 HB2 0.09 -0.08 0.08 -0.04 3.23 3.28 1oaxN1 TRP 37 HB3 0.15 0.03 -0.04 -0.04 3.23 3.33 1oaxN1 TRP 37 HD1 0.06 0.06 -0.45 -0.04 7.22 6.85 1oaxN1 TRP 37 HE1 0.04 -0.03 -0.32 -0.04 10.20 9.85 1oaxN1 TRP 37 HE3 0.17 0.06 -0.24 -0.04 7.59 7.54 1oaxN1 TRP 37 HZ2 0.04 0.04 -0.53 -0.04 7.44 6.95 1oaxN1 TRP 37 HZ3 0.08 0.02 -0.20 -0.04 7.13 7.00 1oaxN1 TRP 37 HH2 0.04 -0.03 -0.56 -0.04 7.19 6.60 1oaxN1 VAL 38 H 0.38 0.84 0.35 -0.55 8.24 9.25 1oaxN1 VAL 38 HA 0.20 0.12 1.02 -0.75 4.13 4.72 1oaxN1 VAL 38 HB 0.38 -0.01 0.01 -0.04 2.12 2.46 1oaxN1 VAL 38 HG13 0.33 0.01 -0.26 -0.04 0.97 1.01 1oaxN1 VAL 38 HG23 0.22 -0.03 -0.22 -0.04 0.95 0.88 1oaxN1 GLN 39 H 0.08 0.68 0.36 -0.55 8.47 9.03 1oaxN1 GLN 39 HA -0.29 0.23 0.95 -0.75 4.36 4.49 1oaxN1 GLN 39 HB2 -0.18 -0.05 -0.06 -0.04 2.15 1.81 1oaxN1 GLN 39 HB3 -0.15 0.01 0.10 -0.04 2.02 1.93 1oaxN1 GLN 39 HG2 -0.42 0.04 -0.22 -0.04 2.40 1.75 1oaxN1 GLN 39 HG3 -1.09 -0.01 -0.13 -0.04 2.39 1.12 1oaxN1 GLN 39 HE21 0.12 -0.04 -0.10 -0.04 6.97 6.92 1oaxN1 GLN 39 HE22 0.23 -0.01 -0.10 -0.04 7.69 7.76 1oaxN1 GLU 40 H -0.31 0.73 0.37 -0.55 8.60 8.85 1oaxN1 GLU 40 HA -0.63 0.29 0.98 -0.75 4.29 4.17 1oaxN1 GLU 40 HB2 -0.49 -0.04 -0.07 -0.04 2.09 1.45 1oaxN1 GLU 40 HB3 -0.17 -0.06 0.18 -0.04 1.99 1.90 1oaxN1 GLU 40 HG2 -0.38 0.11 -0.27 -0.04 2.34 1.76 1oaxN1 GLU 40 HG3 -1.60 -0.02 -0.14 -0.04 2.34 0.54 1oaxN1 LYS 41 H -0.25 0.67 0.25 -0.55 8.42 8.53 1oaxN1 LYS 41 HA -0.12 0.18 0.91 -0.75 4.32 4.54 1oaxN1 LYS 41 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.82 1oaxN1 LYS 41 HB3 -0.06 0.05 0.15 -0.04 1.79 1.88 1oaxN1 LYS 41 HG2 -0.15 -0.13 -0.34 -0.04 1.46 0.81 1oaxN1 LYS 41 HG3 -0.08 -0.01 -0.08 -0.04 1.46 1.25 1oaxN1 LYS 41 HD2 -0.04 0.13 0.04 -0.04 1.69 1.78 1oaxN1 LYS 41 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1oaxN1 LYS 41 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1oaxN1 LYS 41 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 1oaxN1 PRO 42 HA -0.09 -0.05 0.42 -0.51 4.44 4.22 1oaxN1 PRO 42 HB2 -0.05 0.04 -0.02 -0.04 2.28 2.21 1oaxN1 PRO 42 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 1oaxN1 PRO 42 HG2 -0.03 0.04 0.11 -0.04 2.03 2.10 1oaxN1 PRO 42 HG3 -0.03 0.06 0.10 -0.04 2.03 2.12 1oaxN1 PRO 42 HD2 -0.05 0.17 0.28 -0.04 3.68 4.03 1oaxN1 PRO 42 HD3 -0.06 0.18 0.24 -0.04 3.65 3.97 1oaxN1 ARG 43 H -0.16 0.09 0.19 -0.55 8.46 8.03 1oaxN1 ARG 43 HA -0.17 0.00 0.32 -0.75 4.34 3.74 1oaxN1 ARG 43 HB2 -0.03 0.23 0.41 -0.04 1.90 2.47 1oaxN1 ARG 43 HB3 -0.03 -0.02 0.21 -0.04 1.80 1.92 1oaxN1 ARG 43 HG2 -0.05 0.01 -0.45 -0.04 1.67 1.14 1oaxN1 ARG 43 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 1oaxN1 ARG 43 HD2 -0.09 0.00 0.06 -0.04 3.22 3.15 1oaxN1 ARG 43 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 1oaxN1 HIS 44 H -0.11 0.05 0.03 -0.55 8.41 7.83 1oaxN1 HIS 44 HA -0.01 0.01 0.26 -0.75 4.63 4.13 1oaxN1 HIS 44 HB2 0.07 0.16 -0.25 -0.04 3.26 3.20 1oaxN1 HIS 44 HB3 0.19 -0.01 0.18 -0.04 3.20 3.51 1oaxN1 HIS 44 HD2 0.10 0.03 0.01 -0.04 6.97 7.06 1oaxN1 HIS 44 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1oaxN1 LEU 45 H -0.06 0.40 -0.32 -0.55 8.37 7.84 1oaxN1 LEU 45 HA 0.08 0.12 0.81 -0.75 4.35 4.60 1oaxN1 LEU 45 HB2 -0.05 0.05 0.01 -0.04 1.64 1.60 1oaxN1 LEU 45 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.51 1oaxN1 LEU 45 HG 0.01 -0.04 -0.02 -0.04 1.64 1.55 1oaxN1 LEU 45 HD13 0.04 0.06 -0.12 -0.04 0.93 0.87 1oaxN1 LEU 45 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 1oaxN1 PHE 46 H 0.25 0.20 0.17 -0.55 8.34 8.40 1oaxN1 PHE 46 HA 0.01 0.38 0.95 -0.75 4.62 5.21 1oaxN1 PHE 46 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 1oaxN1 PHE 46 HB3 0.00 -0.05 -0.07 -0.04 3.06 2.91 1oaxN1 PHE 46 HD2 0.02 0.08 -0.19 -0.04 7.28 7.14 1oaxN1 PHE 46 HE2 -0.05 -0.01 -0.11 -0.04 7.38 7.16 1oaxN1 PHE 46 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.14 1oaxN1 THR 47 H 0.10 0.50 0.29 -0.55 8.28 8.63 1oaxN1 THR 47 HA 0.06 0.10 0.79 -0.75 4.39 4.59 1oaxN1 THR 47 HB -0.04 -0.06 0.06 -0.04 4.32 4.25 1oaxN1 THR 47 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.10 1oaxN1 GLY 48 H 0.07 0.15 0.11 -0.55 8.43 8.21 1oaxN1 GLY 48 HA2 0.11 0.03 0.71 -0.51 4.01 4.35 1oaxN1 GLY 48 HA3 0.07 0.02 0.32 -0.51 4.01 3.91 1oaxN1 LEU 49 H 0.12 0.56 0.44 -0.55 8.37 8.95 1oaxN1 LEU 49 HA -0.02 0.18 0.90 -0.75 4.35 4.65 1oaxN1 LEU 49 HB2 0.14 -0.00 0.09 -0.04 1.64 1.82 1oaxN1 LEU 49 HB3 -0.09 0.00 -0.06 -0.04 1.64 1.45 1oaxN1 LEU 49 HG -0.01 0.01 -0.12 -0.04 1.64 1.48 1oaxN1 LEU 49 HD13 -0.11 -0.02 -0.17 -0.04 0.93 0.59 1oaxN1 LEU 49 HD23 -0.42 0.02 -0.15 -0.04 0.89 0.30 1oaxN1 ILE 50 H 0.21 0.35 0.31 -0.55 8.25 8.57 1oaxN1 ILE 50 HA 0.11 0.33 0.87 -0.75 4.18 4.73 1oaxN1 ILE 50 HB 0.27 -0.09 -0.11 -0.04 1.89 1.91 1oaxN1 ILE 50 HG12 0.09 0.06 -0.46 -0.04 1.49 1.14 1oaxN1 ILE 50 HG13 0.09 -0.02 -0.71 -0.04 1.21 0.53 1oaxN1 ILE 50 HG23 0.22 -0.01 -0.52 -0.04 0.93 0.58 1oaxN1 ILE 50 HD13 0.03 0.04 -0.49 -0.04 0.88 0.42 1oaxN1 GLY 51 H 0.10 0.72 0.22 -0.55 8.43 8.92 1oaxN1 GLY 51 HA2 0.11 0.26 0.76 -0.51 4.01 4.63 1oaxN1 GLY 51 HA3 0.06 0.00 0.31 -0.51 4.01 3.87 1oaxN1 GLY 52 H 0.11 0.33 -0.07 -0.55 8.43 8.26 1oaxN1 GLY 52 HA2 0.30 -0.01 0.32 -0.51 4.01 4.11 1oaxN1 GLY 52 HA3 0.17 0.07 0.46 -0.51 4.01 4.19 1oaxN1 THR 53 H 0.12 0.52 -0.42 -0.55 8.28 7.95 1oaxN1 THR 53 HA 0.14 -0.01 0.23 -0.75 4.39 4.00 1oaxN1 THR 53 HB 0.04 0.23 0.36 -0.04 4.32 4.90 1oaxN1 THR 53 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.98 1oaxN1 ASN 54 H 0.08 0.33 -0.39 -0.55 8.53 8.00 1oaxN1 ASN 54 HA 0.07 0.10 0.78 -0.75 4.76 4.95 1oaxN1 ASN 54 HB2 0.03 0.03 0.14 -0.04 2.88 3.04 1oaxN1 ASN 54 HB3 0.04 -0.02 -0.24 -0.04 2.79 2.52 1oaxN1 ASN 54 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 1oaxN1 ASN 54 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.61 1oaxN1 ASN 55 H 0.08 0.42 0.03 -0.55 8.53 8.51 1oaxN1 ASN 55 HA 0.04 0.10 0.70 -0.75 4.76 4.85 1oaxN1 ASN 55 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 1oaxN1 ASN 55 HB3 0.04 0.04 -0.01 -0.04 2.79 2.82 1oaxN1 ASN 55 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1oaxN1 ASN 55 HD22 0.03 0.05 0.01 -0.04 7.74 7.78 1oaxN1 ARG 56 H 0.04 0.14 0.22 -0.55 8.46 8.31 1oaxN1 ARG 56 HA 0.06 0.17 0.70 -0.75 4.34 4.51 1oaxN1 ARG 56 HB2 0.05 -0.11 0.15 -0.04 1.90 1.94 1oaxN1 ARG 56 HB3 0.05 0.18 -0.01 -0.04 1.80 1.98 1oaxN1 ARG 56 HG2 0.08 -0.02 -0.07 -0.04 1.67 1.62 1oaxN1 ARG 56 HG3 0.06 -0.07 0.01 -0.04 1.67 1.63 1oaxN1 ARG 56 HD2 0.10 0.06 -0.14 -0.04 3.22 3.20 1oaxN1 ARG 56 HD3 0.12 0.46 0.08 -0.04 3.22 3.84 1oaxN1 ALA 57 H 0.05 0.59 0.24 -0.55 8.40 8.74 1oaxN1 ALA 57 HA 0.03 0.03 0.55 -0.75 4.34 4.19 1oaxN1 ALA 57 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1oaxN1 PRO 58 HA 0.02 0.03 0.51 -0.51 4.44 4.49 1oaxN1 PRO 58 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 1oaxN1 PRO 58 HB3 0.02 0.01 0.09 -0.04 2.02 2.08 1oaxN1 PRO 58 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1oaxN1 PRO 58 HG3 0.01 0.05 0.09 -0.04 2.03 2.15 1oaxN1 PRO 58 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1oaxN1 PRO 58 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 1oaxN1 GLY 59 H 0.03 0.13 0.13 -0.55 8.43 8.17 1oaxN1 GLY 59 HA2 0.03 -0.04 0.32 -0.51 4.01 3.80 1oaxN1 GLY 59 HA3 0.02 0.11 0.56 -0.51 4.01 4.20 1oaxN1 VAL 60 H 0.04 0.37 -0.49 -0.55 8.24 7.61 1oaxN1 VAL 60 HA 0.04 0.05 0.46 -0.75 4.13 3.93 1oaxN1 VAL 60 HB 0.05 0.12 0.15 -0.04 2.12 2.39 1oaxN1 VAL 60 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 1oaxN1 VAL 60 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.95 1oaxN1 PRO 61 HA 0.10 0.00 0.46 -0.51 4.44 4.49 1oaxN1 PRO 61 HB2 0.38 -0.06 0.05 -0.04 2.28 2.60 1oaxN1 PRO 61 HB3 0.11 -0.01 0.10 -0.04 2.02 2.19 1oaxN1 PRO 61 HG2 0.31 0.01 0.07 -0.04 2.03 2.38 1oaxN1 PRO 61 HG3 0.13 0.06 0.11 -0.04 2.03 2.29 1oaxN1 PRO 61 HD2 0.15 0.06 0.21 -0.04 3.68 4.06 1oaxN1 PRO 61 HD3 0.09 0.31 0.30 -0.04 3.65 4.32 1oaxN1 ALA 62 H 0.05 0.09 0.18 -0.55 8.40 8.18 1oaxN1 ALA 62 HA 0.06 0.24 0.42 -0.75 4.34 4.31 1oaxN1 ALA 62 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1oaxN1 ARG 63 H -0.02 -0.03 -0.35 -0.55 8.46 7.51 1oaxN1 ARG 63 HA -0.10 0.10 0.52 -0.75 4.34 4.11 1oaxN1 ARG 63 HB2 -0.23 0.10 0.03 -0.04 1.90 1.76 1oaxN1 ARG 63 HB3 -0.13 -0.01 0.07 -0.04 1.80 1.69 1oaxN1 ARG 63 HG2 -0.24 -0.08 -0.08 -0.04 1.67 1.23 1oaxN1 ARG 63 HG3 -0.84 0.01 -0.33 -0.04 1.67 0.46 1oaxN1 ARG 63 HD2 -0.32 -0.03 -0.34 -0.04 3.22 2.48 1oaxN1 ARG 63 HD3 -0.16 0.08 -0.06 -0.04 3.22 3.03 1oaxN1 PHE 64 H 0.08 0.26 -0.31 -0.55 8.34 7.82 1oaxN1 PHE 64 HA -0.10 0.19 0.79 -0.75 4.62 4.75 1oaxN1 PHE 64 HB2 0.00 0.15 0.05 -0.04 3.15 3.31 1oaxN1 PHE 64 HB3 -0.04 -0.04 -0.09 -0.04 3.06 2.84 1oaxN1 PHE 64 HD2 -0.03 0.09 -0.06 -0.04 7.28 7.23 1oaxN1 PHE 64 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.31 1oaxN1 PHE 64 HZ 0.13 -0.01 -0.08 -0.04 7.32 7.32 1oaxN1 SER 65 H -0.05 0.55 0.30 -0.55 8.46 8.72 1oaxN1 SER 65 HA 0.02 0.16 0.63 -0.75 4.49 4.55 1oaxN1 SER 65 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 1oaxN1 SER 65 HB3 -0.02 0.11 -0.18 -0.04 3.93 3.79 1oaxN1 GLY 66 H 0.00 0.23 0.20 -0.55 8.43 8.32 1oaxN1 GLY 66 HA2 -0.11 0.31 1.11 -0.51 4.01 4.81 1oaxN1 GLY 66 HA3 0.03 0.20 0.40 -0.51 4.01 4.12 1oaxN1 SER 67 H 0.03 0.48 0.36 -0.55 8.46 8.79 1oaxN1 SER 67 HA 0.03 0.06 0.47 -0.75 4.49 4.29 1oaxN1 SER 67 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1oaxN1 SER 67 HB3 -0.01 0.12 -0.30 -0.04 3.93 3.70 1oaxN1 LEU 68 H 0.02 0.18 0.13 -0.55 8.37 8.15 1oaxN1 LEU 68 HA 0.06 0.23 1.04 -0.75 4.35 4.92 1oaxN1 LEU 68 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 1oaxN1 LEU 68 HB3 0.02 0.15 -0.09 -0.04 1.64 1.68 1oaxN1 LEU 68 HG 0.02 -0.09 -0.16 -0.04 1.64 1.37 1oaxN1 LEU 68 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1oaxN1 LEU 68 HD23 0.04 0.02 -0.25 -0.04 0.89 0.66 1oaxN1 ILE 69 H 0.04 0.48 0.06 -0.55 8.25 8.28 1oaxN1 ILE 69 HA 0.01 0.12 0.78 -0.75 4.18 4.34 1oaxN1 ILE 69 HB 0.02 -0.01 -0.00 -0.04 1.89 1.86 1oaxN1 ILE 69 HG12 -0.00 0.06 -0.14 -0.04 1.49 1.36 1oaxN1 ILE 69 HG13 0.01 -0.07 -0.48 -0.04 1.21 0.63 1oaxN1 ILE 69 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1oaxN1 ILE 69 HD13 -0.02 0.00 -0.16 -0.04 0.88 0.67 1oaxN1 GLY 70 H 0.01 0.15 0.05 -0.55 8.43 8.10 1oaxN1 GLY 70 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1oaxN1 GLY 70 HA3 0.02 -0.00 0.47 -0.51 4.01 3.98 1oaxN1 ASN 71 H 0.02 0.13 0.24 -0.55 8.53 8.38 1oaxN1 ASN 71 HA 0.02 0.21 0.79 -0.75 4.76 5.03 1oaxN1 ASN 71 HB2 0.03 0.04 0.08 -0.04 2.88 2.98 1oaxN1 ASN 71 HB3 0.02 -0.05 0.16 -0.04 2.79 2.89 1oaxN1 ASN 71 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1oaxN1 ASN 71 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1oaxN1 LYS 72 H 0.04 0.51 -0.07 -0.55 8.42 8.35 1oaxN1 LYS 72 HA 0.06 0.15 1.08 -0.75 4.32 4.85 1oaxN1 LYS 72 HB2 0.07 0.03 0.05 -0.04 1.87 1.99 1oaxN1 LYS 72 HB3 0.10 0.05 0.09 -0.04 1.79 1.99 1oaxN1 LYS 72 HG2 0.05 0.03 -0.15 -0.04 1.46 1.35 1oaxN1 LYS 72 HG3 0.04 -0.15 -0.11 -0.04 1.46 1.20 1oaxN1 LYS 72 HD2 0.07 -0.02 -0.23 -0.04 1.69 1.47 1oaxN1 LYS 72 HD3 0.05 -0.00 -0.10 -0.04 1.68 1.59 1oaxN1 LYS 72 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1oaxN1 LYS 72 HE3 0.06 0.02 -0.07 -0.04 2.99 2.97 1oaxN1 ALA 73 H 0.10 0.32 0.33 -0.55 8.40 8.61 1oaxN1 ALA 73 HA 0.14 0.19 0.95 -0.75 4.34 4.87 1oaxN1 ALA 73 HB3 0.22 -0.01 0.08 -0.04 1.41 1.66 1oaxN1 ALA 74 H 0.17 0.74 0.37 -0.55 8.40 9.13 1oaxN1 ALA 74 HA 0.14 0.23 1.04 -0.75 4.34 4.99 1oaxN1 ALA 74 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.20 1oaxN1 LEU 75 H -0.73 0.42 0.18 -0.55 8.37 7.70 1oaxN1 LEU 75 HA -0.65 0.33 0.96 -0.75 4.35 4.23 1oaxN1 LEU 75 HB2 -2.82 -0.01 -0.03 -0.04 1.64 -1.27 1oaxN1 LEU 75 HB3 -1.38 -0.10 0.13 -0.04 1.64 0.24 1oaxN1 LEU 75 HG -0.38 -0.00 -0.33 -0.04 1.64 0.89 1oaxN1 LEU 75 HD13 -0.21 0.05 -0.10 -0.04 0.93 0.63 1oaxN1 LEU 75 HD23 -0.19 -0.02 -0.13 -0.04 0.89 0.51 1oaxN1 THR 76 H -0.23 0.64 0.23 -0.55 8.28 8.38 1oaxN1 THR 76 HA -0.19 0.19 1.00 -0.75 4.39 4.63 1oaxN1 THR 76 HB -0.12 0.03 0.03 -0.04 4.32 4.23 1oaxN1 THR 76 HG23 -0.10 -0.02 -0.25 -0.04 1.22 0.80 1oaxN1 ILE 77 H -0.19 0.59 0.24 -0.55 8.25 8.34 1oaxN1 ILE 77 HA -0.35 0.35 0.82 -0.75 4.18 4.25 1oaxN1 ILE 77 HB -0.23 -0.08 0.12 -0.04 1.89 1.66 1oaxN1 ILE 77 HG12 -0.24 0.06 -0.24 -0.04 1.49 1.03 1oaxN1 ILE 77 HG13 -0.26 0.03 -0.24 -0.04 1.21 0.70 1oaxN1 ILE 77 HG23 -0.51 -0.01 -0.31 -0.04 0.93 0.05 1oaxN1 ILE 77 HD13 -0.29 -0.01 -0.13 -0.04 0.88 0.41 1oaxN1 THR 78 H -0.22 0.63 0.07 -0.55 8.28 8.21 1oaxN1 THR 78 HA -0.11 -0.01 0.62 -0.75 4.39 4.13 1oaxN1 THR 78 HB -0.10 0.03 0.21 -0.04 4.32 4.41 1oaxN1 THR 78 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.03 1oaxN1 GLY 79 H -0.10 0.30 0.00 -0.55 8.43 8.08 1oaxN1 GLY 79 HA2 -0.07 0.10 0.14 -0.51 4.01 3.67 1oaxN1 GLY 79 HA3 -0.08 0.09 0.70 -0.51 4.01 4.21 1oaxN1 ALA 80 H -0.09 0.54 0.06 -0.55 8.40 8.37 1oaxN1 ALA 80 HA -0.13 0.03 0.17 -0.75 4.34 3.65 1oaxN1 ALA 80 HB3 -0.07 0.05 -0.05 -0.04 1.41 1.30 1oaxN1 GLN 81 H -0.05 0.15 0.14 -0.55 8.47 8.17 1oaxN1 GLN 81 HA -0.02 0.17 0.85 -0.75 4.36 4.61 1oaxN1 GLN 81 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 1oaxN1 GLN 81 HB3 0.01 -0.06 0.11 -0.04 2.02 2.03 1oaxN1 GLN 81 HG2 -0.06 0.18 -0.06 -0.04 2.40 2.41 1oaxN1 GLN 81 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.34 1oaxN1 GLN 81 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 1oaxN1 GLN 81 HE22 -0.05 0.36 -0.13 -0.04 7.69 7.82 1oaxN1 THR 82 H 0.01 0.19 0.15 -0.55 8.28 8.08 1oaxN1 THR 82 HA 0.01 0.12 0.38 -0.75 4.39 4.15 1oaxN1 THR 82 HB 0.01 0.09 0.10 -0.04 4.32 4.49 1oaxN1 THR 82 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1oaxN1 GLU 83 H 0.03 0.03 -0.18 -0.55 8.60 7.93 1oaxN1 GLU 83 HA 0.03 0.17 0.52 -0.75 4.29 4.26 1oaxN1 GLU 83 HB2 0.05 0.08 0.06 -0.04 2.09 2.23 1oaxN1 GLU 83 HB3 0.03 -0.00 0.07 -0.04 1.99 2.05 1oaxN1 GLU 83 HG2 0.06 -0.07 -0.12 -0.04 2.34 2.17 1oaxN1 GLU 83 HG3 0.07 0.06 -0.08 -0.04 2.34 2.35 1oaxN1 ASP 84 H 0.08 0.26 -0.52 -0.55 8.40 7.67 1oaxN1 ASP 84 HA 0.25 0.12 0.46 -0.75 4.63 4.71 1oaxN1 ASP 84 HB2 0.08 0.14 -0.01 -0.04 2.71 2.88 1oaxN1 ASP 84 HB3 0.25 -0.01 -0.01 -0.04 2.70 2.89 1oaxN1 GLU 85 H 0.07 0.25 -0.39 -0.55 8.60 7.99 1oaxN1 GLU 85 HA 0.10 0.11 0.51 -0.75 4.29 4.25 1oaxN1 GLU 85 HB2 0.04 -0.17 0.21 -0.04 2.09 2.12 1oaxN1 GLU 85 HB3 0.03 0.11 0.23 -0.04 1.99 2.33 1oaxN1 GLU 85 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.20 1oaxN1 GLU 85 HG3 0.03 0.22 0.12 -0.04 2.34 2.67 1oaxN1 ALA 86 H 0.14 0.34 0.44 -0.55 8.40 8.78 1oaxN1 ALA 86 HA -0.05 0.00 0.55 -0.75 4.34 4.09 1oaxN1 ALA 86 HB3 -0.21 0.12 -0.15 -0.04 1.41 1.14 1oaxN1 ILE 87 H -0.19 0.61 0.36 -0.55 8.25 8.48 1oaxN1 ILE 87 HA -0.06 0.32 1.08 -0.75 4.18 4.76 1oaxN1 ILE 87 HB -0.14 -0.02 0.17 -0.04 1.89 1.86 1oaxN1 ILE 87 HG12 -0.07 0.02 -0.10 -0.04 1.49 1.30 1oaxN1 ILE 87 HG13 -0.06 -0.05 -0.13 -0.04 1.21 0.93 1oaxN1 ILE 87 HG23 -0.58 -0.01 -0.25 -0.04 0.93 0.05 1oaxN1 ILE 87 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1oaxN1 TYR 88 H 0.10 0.59 0.34 -0.55 8.29 8.77 1oaxN1 TYR 88 HA 0.11 0.31 1.06 -0.75 4.56 5.28 1oaxN1 TYR 88 HB2 0.15 -0.04 0.19 -0.04 3.06 3.31 1oaxN1 TYR 88 HB3 0.35 -0.01 -0.03 -0.04 2.98 3.25 1oaxN1 TYR 88 HD2 0.09 0.04 -0.10 -0.04 7.15 7.13 1oaxN1 TYR 88 HE2 0.02 0.06 -0.06 -0.04 6.85 6.84 1oaxN1 PHE 89 H 0.33 0.62 0.30 -0.55 8.34 9.04 1oaxN1 PHE 89 HA 0.16 0.02 0.86 -0.75 4.62 4.90 1oaxN1 PHE 89 HB2 0.22 -0.03 0.06 -0.04 3.15 3.37 1oaxN1 PHE 89 HB3 0.27 0.08 -0.03 -0.04 3.06 3.34 1oaxN1 PHE 89 HD2 0.16 0.07 -0.19 -0.04 7.28 7.28 1oaxN1 PHE 89 HE2 0.10 0.10 -0.13 -0.04 7.38 7.40 1oaxN1 PHE 89 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.29 1oaxN1 CYS 90 H 0.00 0.06 0.17 -0.55 8.50 8.18 1oaxN1 CYS 90 HA -0.60 0.42 1.01 -0.75 4.58 4.65 1oaxN1 CYS 90 HB2 -1.57 0.09 0.10 -0.04 2.97 1.56 1oaxN1 CYS 90 HB3 -1.95 -0.01 -0.03 -0.04 2.97 0.93 1oaxN1 ALA 91 H -0.43 0.49 0.28 -0.55 8.40 8.19 1oaxN1 ALA 91 HA -0.30 0.25 0.82 -0.75 4.34 4.36 1oaxN1 ALA 91 HB3 -0.63 -0.00 -0.14 -0.04 1.41 0.59 1oaxN1 LEU 92 H -0.16 0.58 0.27 -0.55 8.37 8.52 1oaxN1 LEU 92 HA -0.15 0.24 0.94 -0.75 4.35 4.62 1oaxN1 LEU 92 HB2 -0.23 0.01 0.03 -0.04 1.64 1.41 1oaxN1 LEU 92 HB3 -0.44 0.04 0.01 -0.04 1.64 1.21 1oaxN1 LEU 92 HG -0.13 -0.05 -0.19 -0.04 1.64 1.23 1oaxN1 LEU 92 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.67 1oaxN1 LEU 92 HD23 -0.14 0.02 -0.16 -0.04 0.89 0.57 1oaxN1 TRP 93 H 0.02 0.74 0.28 -0.55 7.97 8.46 1oaxN1 TRP 93 HA -0.19 0.18 0.87 -0.75 4.62 4.73 1oaxN1 TRP 93 HB2 -0.07 0.03 -0.02 -0.04 3.23 3.13 1oaxN1 TRP 93 HB3 0.02 0.05 0.02 -0.04 3.23 3.27 1oaxN1 TRP 93 HD1 0.08 0.24 -0.09 -0.04 7.22 7.41 1oaxN1 TRP 93 HE1 0.00 0.13 -0.10 -0.04 10.20 10.20 1oaxN1 TRP 93 HE3 -0.09 0.03 -0.27 -0.04 7.59 7.22 1oaxN1 TRP 93 HZ2 -0.01 0.17 -0.32 -0.04 7.44 7.23 1oaxN1 TRP 93 HZ3 -0.02 -0.01 -0.24 -0.04 7.13 6.83 1oaxN1 TRP 93 HH2 0.00 0.12 -0.32 -0.04 7.19 6.95 1oaxN1 TYR 94 H -1.08 0.42 0.31 -0.55 8.29 7.40 1oaxN1 TYR 94 HA -0.29 0.19 0.78 -0.75 4.56 4.48 1oaxN1 TYR 94 HB2 -0.97 0.05 0.08 -0.04 3.06 2.19 1oaxN1 TYR 94 HB3 -0.43 0.01 0.13 -0.04 2.98 2.65 1oaxN1 TYR 94 HD2 -0.28 0.04 -0.07 -0.04 7.15 6.80 1oaxN1 TYR 94 HE2 -0.09 -0.01 -0.12 -0.04 6.85 6.58 1oaxN1 SER 95 H -1.89 0.10 -0.10 -0.55 8.46 6.03 1oaxN1 SER 95 HA 0.30 0.04 0.28 -0.75 4.49 4.36 1oaxN1 SER 95 HB2 -0.07 0.39 0.68 -0.04 3.95 4.91 1oaxN1 SER 95 HB3 0.05 -0.06 0.17 -0.04 3.93 4.05 1oaxN1 ASN 96 H -0.85 -0.09 -0.17 -0.55 8.53 6.87 1oaxN1 ASN 96 HA 0.16 0.15 0.43 -0.75 4.76 4.74 1oaxN1 ASN 96 HB2 0.05 -0.01 0.18 -0.04 2.88 3.05 1oaxN1 ASN 96 HB3 0.00 0.10 -0.25 -0.04 2.79 2.61 1oaxN1 ASN 96 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 1oaxN1 ASN 96 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1oaxN1 HIS 97 H -1.71 -0.09 0.18 -0.55 8.41 6.25 1oaxN1 HIS 97 HA -0.23 0.12 0.53 -0.75 4.63 4.29 1oaxN1 HIS 97 HB2 -0.11 0.05 0.13 -0.04 3.26 3.29 1oaxN1 HIS 97 HB3 -0.19 0.15 -0.29 -0.04 3.20 2.83 1oaxN1 HIS 97 HD2 -0.07 0.16 -0.23 -0.04 6.97 6.79 1oaxN1 HIS 97 HE1 -0.18 0.04 -0.05 -0.04 7.75 7.51 1oaxN1 LEU 98 H 0.14 0.19 0.17 -0.55 8.37 8.33 1oaxN1 LEU 98 HA 0.04 0.23 0.96 -0.75 4.35 4.82 1oaxN1 LEU 98 HB2 0.15 -0.02 0.10 -0.04 1.64 1.82 1oaxN1 LEU 98 HB3 -0.15 0.01 -0.21 -0.04 1.64 1.25 1oaxN1 LEU 98 HG 0.35 -0.03 -0.11 -0.04 1.64 1.80 1oaxN1 LEU 98 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 1oaxN1 LEU 98 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.60 1oaxN1 VAL 99 H -0.08 0.51 0.24 -0.55 8.24 8.37 1oaxN1 VAL 99 HA 0.09 0.18 0.97 -0.75 4.13 4.61 1oaxN1 VAL 99 HB 0.19 -0.08 0.09 -0.04 2.12 2.28 1oaxN1 VAL 99 HG13 0.08 0.08 -0.03 -0.04 0.97 1.06 1oaxN1 VAL 99 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 1oaxN1 PHE 100 H 0.26 0.16 0.15 -0.55 8.34 8.37 1oaxN1 PHE 100 HA 0.01 0.14 0.92 -0.75 4.62 4.94 1oaxN1 PHE 100 HB2 -0.02 -0.03 0.14 -0.04 3.15 3.20 1oaxN1 PHE 100 HB3 0.02 0.18 0.08 -0.04 3.06 3.29 1oaxN1 PHE 100 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.20 1oaxN1 PHE 100 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.17 1oaxN1 PHE 100 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.11 1oaxN1 GLY 101 H 0.13 0.39 0.25 -0.55 8.43 8.64 1oaxN1 GLY 101 HA2 0.11 0.37 0.75 -0.51 4.01 4.73 1oaxN1 GLY 101 HA3 0.10 -0.13 0.27 -0.51 4.01 3.74 1oaxN1 GLY 102 H 0.12 0.08 0.22 -0.55 8.43 8.30 1oaxN1 GLY 102 HA2 0.19 0.10 0.40 -0.51 4.01 4.19 1oaxN1 GLY 102 HA3 0.12 0.02 0.38 -0.51 4.01 4.01 1oaxN1 GLY 103 H 0.11 -0.12 -0.15 -0.55 8.43 7.72 1oaxN1 GLY 103 HA2 -0.24 0.09 0.34 -0.51 4.01 3.69 1oaxN1 GLY 103 HA3 -0.59 0.16 0.57 -0.51 4.01 3.63 1oaxN1 THR 104 H -0.07 0.38 0.24 -0.55 8.28 8.27 1oaxN1 THR 104 HA 0.02 0.47 0.90 -0.75 4.39 5.02 1oaxN1 THR 104 HB 0.16 -0.06 0.19 -0.04 4.32 4.57 1oaxN1 THR 104 HG23 0.06 -0.04 -0.36 -0.04 1.22 0.85 1oaxN1 LYS 105 H 0.02 0.60 0.32 -0.55 8.42 8.80 1oaxN1 LYS 105 HA 0.03 0.18 0.89 -0.75 4.32 4.67 1oaxN1 LYS 105 HB2 0.00 0.03 0.11 -0.04 1.87 1.96 1oaxN1 LYS 105 HB3 0.02 -0.06 0.26 -0.04 1.79 1.97 1oaxN1 LYS 105 HG2 0.02 -0.05 -0.29 -0.04 1.46 1.10 1oaxN1 LYS 105 HG3 0.02 0.07 -0.11 -0.04 1.46 1.40 1oaxN1 LYS 105 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1oaxN1 LYS 105 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1oaxN1 LYS 105 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1oaxN1 LYS 105 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.83 1oaxN1 LEU 106 H 0.16 0.71 0.39 -0.55 8.37 9.09 1oaxN1 LEU 106 HA 0.05 0.24 0.96 -0.75 4.35 4.84 1oaxN1 LEU 106 HB2 0.07 -0.06 0.01 -0.04 1.64 1.62 1oaxN1 LEU 106 HB3 0.26 0.07 0.22 -0.04 1.64 2.15 1oaxN1 LEU 106 HG 0.04 -0.01 -0.46 -0.04 1.64 1.17 1oaxN1 LEU 106 HD13 -0.04 0.02 -0.21 -0.04 0.93 0.66 1oaxN1 LEU 106 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.64 1oaxN1 THR 107 H 0.03 0.62 0.35 -0.55 8.28 8.73 1oaxN1 THR 107 HA 0.03 0.13 0.86 -0.75 4.39 4.65 1oaxN1 THR 107 HB 0.01 -0.07 0.12 -0.04 4.32 4.35 1oaxN1 THR 107 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1oaxN1 VAL 108 H 0.02 0.24 0.09 -0.55 8.24 8.04 1oaxN1 VAL 108 HA 0.00 0.20 0.82 -0.75 4.13 4.40 1oaxN1 VAL 108 HB 0.02 0.04 0.11 -0.04 2.12 2.25 1oaxN1 VAL 108 HG13 -0.00 -0.02 -0.50 -0.04 0.97 0.40 1oaxN1 VAL 108 HG23 0.03 0.05 -0.31 -0.04 0.95 0.67 1oaxN1 LEU 109 H -0.00 0.64 0.17 -0.55 8.37 8.63 1oaxN1 LEU 109 HA 0.00 0.11 0.38 -0.75 4.35 4.08 1oaxN1 LEU 109 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.72 1oaxN1 LEU 109 HB3 -0.00 -0.00 0.08 -0.04 1.64 1.67 1oaxN1 LEU 109 HG -0.00 0.08 0.00 -0.04 1.64 1.69 1oaxN1 LEU 109 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1oaxN1 LEU 109 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80