============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 13 1.000 8.399 9.041 4.111 -99.200 -91.000 TYR 31 0.840 -0.441 8.536 5.263 -99.200 -91.000 TYR 46 0.840 10.895 13.575 14.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxyA1 THR 1 HA -0.01 -0.11 0.23 -0.75 4.39 3.74 1jxyA1 THR 1 HB -0.03 0.05 -0.04 -0.04 4.32 4.26 1jxyA1 THR 1 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 1jxyA1 THR 2 H -0.06 0.12 0.13 -0.55 8.28 7.92 1jxyA1 THR 2 HA -0.12 0.40 1.13 -0.75 4.39 5.04 1jxyA1 THR 2 HB -0.28 0.00 -0.03 -0.04 4.32 3.97 1jxyA1 THR 2 HB -0.28 0.00 -0.03 -0.04 4.32 3.97 1jxyA1 THR 2 HG23 -1.71 -0.06 -0.12 -0.04 1.22 -0.72 1jxyA1 THR 2 HG23 -1.71 -0.06 -0.12 -0.04 1.22 -0.72 1jxyA1 CYS 3 H -0.15 0.67 0.32 -0.55 8.50 8.78 1jxyA1 CYS 3 HA -0.05 0.25 0.79 -0.75 4.58 4.82 1jxyA1 CYS 3 HB2 -0.09 -0.10 -0.01 -0.04 2.97 2.73 1jxyA1 CYS 3 HB3 0.05 0.31 0.05 -0.04 2.97 3.34 1jxyA1 CYS 4 H 0.00 0.71 0.03 -0.55 8.50 8.69 1jxyA1 CYS 4 HA 0.09 0.23 0.92 -0.75 4.58 5.06 1jxyA1 CYS 4 HB2 -0.03 -0.13 -0.01 -0.04 2.97 2.76 1jxyA1 CYS 4 HB3 -0.01 -0.10 -0.06 -0.04 2.97 2.77 1jxyA1 PRO 5 HA -0.28 0.19 0.49 -0.51 4.44 4.33 1jxyA1 PRO 5 HB2 -0.20 -0.00 0.06 -0.04 2.28 2.10 1jxyA1 PRO 5 HB3 -0.49 0.14 0.14 -0.04 2.02 1.77 1jxyA1 PRO 5 HG2 -0.03 -0.13 0.03 -0.04 2.03 1.86 1jxyA1 PRO 5 HG3 0.02 0.20 0.01 -0.04 2.03 2.22 1jxyA1 PRO 5 HD2 0.06 -0.02 0.02 -0.04 3.68 3.69 1jxyA1 PRO 5 HD3 0.25 0.36 0.06 -0.04 3.65 4.28 1jxyA1 SER 6 H -0.03 0.19 -0.14 -0.55 8.46 7.94 1jxyA1 SER 6 HA -0.04 0.23 0.55 -0.75 4.49 4.47 1jxyA1 SER 6 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.98 1jxyA1 SER 6 HB3 -0.05 0.28 -0.14 -0.04 3.93 3.98 1jxyA1 ILE 7 H -0.02 0.30 0.13 -0.55 8.25 8.11 1jxyA1 ILE 7 HA -0.00 0.00 0.43 -0.75 4.18 3.85 1jxyA1 ILE 7 HB -0.01 0.00 0.15 -0.04 1.89 2.00 1jxyA1 ILE 7 HB -0.01 0.00 0.15 -0.04 1.89 2.00 1jxyA1 ILE 7 HG12 -0.01 0.00 0.08 -0.04 1.49 1.52 1jxyA1 ILE 7 HG12 -0.01 0.00 0.08 -0.04 1.49 1.52 1jxyA1 ILE 7 HG13 -0.00 0.00 0.04 -0.04 1.21 1.20 1jxyA1 ILE 7 HG13 -0.00 0.00 0.04 -0.04 1.21 1.20 1jxyA1 ILE 7 HG23 0.00 0.00 -0.37 -0.04 0.93 0.52 1jxyA1 ILE 7 HG23 0.00 0.00 -0.37 -0.04 0.93 0.52 1jxyA1 ILE 7 HD13 -0.00 0.10 -0.00 -0.04 0.88 0.93 1jxyA1 ILE 7 HD13 -0.00 0.10 -0.00 -0.04 0.88 0.93 1jxyA1 VAL 8 H -0.01 0.18 -0.04 -0.55 8.24 7.82 1jxyA1 VAL 8 HA 0.01 0.00 0.43 -0.75 4.13 3.81 1jxyA1 VAL 8 HB -0.01 0.00 0.08 -0.04 2.12 2.15 1jxyA1 VAL 8 HB -0.01 0.00 0.08 -0.04 2.12 2.15 1jxyA1 VAL 8 HB -0.01 0.00 0.08 -0.04 2.12 2.15 1jxyA1 VAL 8 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1jxyA1 VAL 8 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1jxyA1 VAL 8 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1jxyA1 VAL 8 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1jxyA1 VAL 8 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1jxyA1 VAL 8 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1jxyA1 ALA 9 H -0.00 0.11 -0.43 -0.55 8.40 7.52 1jxyA1 ALA 9 HA 0.00 0.18 0.40 -0.75 4.34 4.17 1jxyA1 ALA 9 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1jxyA1 ARG 10 H 0.02 0.30 -0.20 -0.55 8.46 8.03 1jxyA1 ARG 10 HA 0.05 0.09 0.45 -0.75 4.34 4.18 1jxyA1 ARG 10 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.86 1jxyA1 ARG 10 HB3 0.02 0.07 0.17 -0.04 1.80 2.01 1jxyA1 ARG 10 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1jxyA1 ARG 10 HG3 0.04 0.03 -0.25 -0.04 1.67 1.45 1jxyA1 ARG 10 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1jxyA1 ARG 10 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.15 1jxyA1 SER 11 H 0.04 0.44 -0.10 -0.55 8.46 8.29 1jxyA1 SER 11 HA 0.06 0.09 0.42 -0.75 4.49 4.31 1jxyA1 SER 11 HB2 0.03 -0.02 0.16 -0.04 3.95 4.08 1jxyA1 SER 11 HB3 0.04 0.05 0.04 -0.04 3.93 4.01 1jxyA1 ASN 12 H 0.06 0.48 -0.18 -0.55 8.53 8.35 1jxyA1 ASN 12 HA 0.09 0.00 0.46 -0.75 4.76 4.56 1jxyA1 ASN 12 HB2 -0.00 0.00 0.14 -0.04 2.88 2.98 1jxyA1 ASN 12 HB2 -0.00 0.00 0.14 -0.04 2.88 2.98 1jxyA1 ASN 12 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 1jxyA1 ASN 12 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 1jxyA1 ASN 12 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.94 1jxyA1 ASN 12 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.94 1jxyA1 ASN 12 HD22 -0.08 0.00 -0.03 -0.04 7.74 7.59 1jxyA1 ASN 12 HD22 -0.08 0.00 -0.03 -0.04 7.74 7.59 1jxyA1 PHE 13 H 0.23 0.56 -0.15 -0.55 8.34 8.43 1jxyA1 PHE 13 HA 0.12 0.07 0.44 -0.75 4.62 4.50 1jxyA1 PHE 13 HB2 0.05 0.00 0.10 -0.04 3.15 3.25 1jxyA1 PHE 13 HB3 0.04 0.00 0.15 -0.04 3.06 3.21 1jxyA1 PHE 13 HD2 0.05 0.00 -0.21 -0.04 7.28 7.08 1jxyA1 PHE 13 HD2 0.05 0.00 -0.21 -0.04 7.28 7.08 1jxyA1 PHE 13 HE2 0.03 0.00 -0.13 -0.04 7.38 7.24 1jxyA1 PHE 13 HE2 0.03 0.00 -0.13 -0.04 7.38 7.24 1jxyA1 PHE 13 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1jxyA1 PHE 13 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1jxyA1 ASN 14 H 0.24 0.64 -0.09 -0.55 8.53 8.77 1jxyA1 ASN 14 HA 0.14 0.04 0.31 -0.75 4.76 4.50 1jxyA1 ASN 14 HB2 0.10 0.08 0.14 -0.04 2.88 3.15 1jxyA1 ASN 14 HB3 0.08 -0.01 0.01 -0.04 2.79 2.83 1jxyA1 ASN 14 HD21 0.07 -0.04 -0.05 -0.04 7.03 6.97 1jxyA1 ASN 14 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.69 1jxyA1 VAL 15 H 0.08 0.29 -0.33 -0.55 8.24 7.73 1jxyA1 VAL 15 HA 0.02 0.05 0.58 -0.75 4.13 4.03 1jxyA1 VAL 15 HB 0.07 0.05 0.18 -0.04 2.12 2.38 1jxyA1 VAL 15 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1jxyA1 VAL 15 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 1jxyA1 CYS 16 H 0.03 0.47 -0.16 -0.55 8.50 8.29 1jxyA1 CYS 16 HA -0.13 -0.01 0.38 -0.75 4.58 4.07 1jxyA1 CYS 16 HB2 0.09 0.01 0.13 -0.04 2.97 3.16 1jxyA1 CYS 16 HB3 -0.17 0.12 0.19 -0.04 2.97 3.06 1jxyA1 ARG 17 H -0.15 0.41 -0.35 -0.55 8.46 7.82 1jxyA1 ARG 17 HA -0.15 0.09 0.32 -0.75 4.34 3.84 1jxyA1 ARG 17 HB2 -0.05 0.11 0.06 -0.04 1.90 1.97 1jxyA1 ARG 17 HB3 -0.05 -0.05 -0.00 -0.04 1.80 1.65 1jxyA1 ARG 17 HG2 -0.63 0.08 -0.07 -0.04 1.67 1.01 1jxyA1 ARG 17 HG3 -0.12 -0.09 -0.09 -0.04 1.67 1.33 1jxyA1 ARG 17 HD2 -0.17 0.25 -0.16 -0.04 3.22 3.09 1jxyA1 ARG 17 HD3 -0.30 -0.14 -0.18 -0.04 3.22 2.56 1jxyA1 LEU 18 H -0.04 0.34 -0.31 -0.55 8.37 7.81 1jxyA1 LEU 18 HA -0.02 -0.02 0.27 -0.75 4.35 3.84 1jxyA1 LEU 18 HB2 -0.02 0.17 0.17 -0.04 1.64 1.92 1jxyA1 LEU 18 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 1jxyA1 LEU 18 HG -0.00 0.21 0.18 -0.04 1.64 2.00 1jxyA1 LEU 18 HD13 0.00 -0.03 0.05 -0.04 0.93 0.92 1jxyA1 LEU 18 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 1jxyA1 PRO 19 HA -0.03 0.10 0.60 -0.51 4.44 4.60 1jxyA1 PRO 19 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 1jxyA1 PRO 19 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1jxyA1 PRO 19 HG2 -0.08 0.03 0.02 -0.04 2.03 1.95 1jxyA1 PRO 19 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 1jxyA1 PRO 19 HD2 -0.07 0.31 -0.26 -0.04 3.68 3.62 1jxyA1 PRO 19 HD3 -0.04 0.08 0.07 -0.04 3.65 3.71 1jxyA1 GLY 20 H -0.05 0.54 -0.52 -0.55 8.43 7.86 1jxyA1 GLY 20 HA2 -0.03 0.05 0.23 -0.51 4.01 3.75 1jxyA1 GLY 20 HA3 -0.03 0.09 0.62 -0.51 4.01 4.19 1jxyA1 THR 21 H -0.08 0.12 -0.09 -0.55 8.28 7.69 1jxyA1 THR 21 HA -0.07 -0.08 0.42 -0.75 4.39 3.91 1jxyA1 THR 21 HB -0.15 -0.00 -0.18 -0.04 4.32 3.94 1jxyA1 THR 21 HG23 -0.12 -0.00 0.08 -0.04 1.22 1.14 1jxyA1 SER 22 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 1jxyA1 SER 22 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 1jxyA1 SER 22 HB3 -0.01 0.00 0.05 -0.04 3.93 3.92 1jxyA1 SER 22 HB3 -0.01 0.00 0.05 -0.04 3.93 3.92 1jxyA1 SER 22 H -0.04 -0.90 0.52 -0.55 8.46 7.49 1jxyA1 SER 22 HA -0.02 0.66 0.72 -0.75 4.49 5.10 1jxyA1 PRO 22 HA -0.02 0.70 0.71 -0.51 4.44 5.32 1jxyA1 PRO 22 HB2 -0.01 -0.03 -0.32 -0.04 2.28 1.88 1jxyA1 PRO 22 HB3 -0.01 0.17 0.08 -0.04 2.02 2.22 1jxyA1 PRO 22 HG2 -0.02 0.12 0.00 -0.04 2.03 2.10 1jxyA1 PRO 22 HG3 -0.02 0.22 0.12 -0.04 2.03 2.31 1jxyA1 PRO 22 HD2 -0.05 0.61 0.23 -0.04 3.68 4.43 1jxyA1 PRO 22 HD3 -0.04 0.66 0.32 -0.04 3.65 4.55 1jxyA1 GLU 23 H 0.02 0.55 0.30 -0.55 8.60 8.92 1jxyA1 GLU 23 HA 0.01 0.24 0.35 -0.75 4.29 4.13 1jxyA1 GLU 23 HB2 0.09 -0.02 0.14 -0.04 2.09 2.25 1jxyA1 GLU 23 HB3 0.22 0.00 -0.05 -0.04 1.99 2.12 1jxyA1 GLU 23 HG2 0.26 0.00 0.01 -0.04 2.34 2.57 1jxyA1 GLU 23 HG2 0.26 0.00 0.01 -0.04 2.34 2.57 1jxyA1 GLU 23 HG3 0.08 -0.12 0.10 -0.04 2.34 2.37 1jxyA1 GLU 23 HG3 0.08 -0.12 0.10 -0.04 2.34 2.37 1jxyA1 ALA 24 H 0.04 0.04 -0.13 -0.55 8.40 7.80 1jxyA1 ALA 24 HA 0.07 0.08 0.29 -0.75 4.34 4.03 1jxyA1 ALA 24 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1jxyA1 ILE 25 HB -0.04 0.00 -0.08 -0.04 1.89 1.74 1jxyA1 ILE 25 HG12 -0.00 -0.06 -0.13 -0.04 1.49 1.25 1jxyA1 ILE 25 HG13 -0.02 0.00 -0.10 -0.04 1.21 1.04 1jxyA1 ILE 25 HG23 -0.06 0.07 -0.26 -0.04 0.93 0.65 1jxyA1 ILE 25 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 1jxyA1 ILE 25 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 1jxyA1 ILE 25 H 0.00 1.20 -0.05 -0.55 8.25 8.86 1jxyA1 LEU 25 H 0.00 1.60 0.09 -0.55 8.37 9.52 1jxyA1 LEU 25 HA 0.03 0.64 0.28 -0.75 4.35 4.55 1jxyA1 LEU 25 HB2 -0.04 0.31 -0.05 -0.04 1.64 1.83 1jxyA1 LEU 25 HB3 -0.03 0.18 -0.38 -0.04 1.64 1.36 1jxyA1 LEU 25 HG -0.00 0.00 -0.14 -0.04 1.64 1.46 1jxyA1 LEU 25 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1jxyA1 CYS 26 H -0.05 1.11 0.13 -0.55 8.50 9.14 1jxyA1 CYS 26 HA 0.04 0.15 0.53 -0.75 4.58 4.54 1jxyA1 CYS 26 HB2 -0.61 0.05 0.02 -0.04 2.97 2.39 1jxyA1 CYS 26 HB3 -0.74 -0.08 0.03 -0.04 2.97 2.14 1jxyA1 ALA 27 H 0.18 0.48 -0.65 -0.55 8.40 7.86 1jxyA1 ALA 27 HA 0.32 -0.11 0.26 -0.75 4.34 4.06 1jxyA1 ALA 27 HB3 0.15 0.09 -0.07 -0.04 1.41 1.54 1jxyA1 THR 28 H 0.10 0.42 -0.15 -0.55 8.28 8.10 1jxyA1 THR 28 HA 0.07 0.02 0.45 -0.75 4.39 4.18 1jxyA1 THR 28 HB 0.06 -0.04 0.09 -0.04 4.32 4.39 1jxyA1 THR 28 HG23 0.04 -0.00 0.08 -0.04 1.22 1.30 1jxyA1 TYR 29 H 0.20 0.73 -0.36 -0.55 8.29 8.32 1jxyA1 TYR 29 HA 0.02 0.01 0.49 -0.75 4.56 4.32 1jxyA1 TYR 29 HB2 -0.00 0.00 0.15 -0.04 3.06 3.16 1jxyA1 TYR 29 HB2 -0.00 0.00 0.15 -0.04 3.06 3.16 1jxyA1 TYR 29 HB3 0.01 0.00 0.11 -0.04 2.98 3.05 1jxyA1 TYR 29 HB3 0.01 0.00 0.11 -0.04 2.98 3.05 1jxyA1 TYR 29 HD2 -0.01 0.00 0.02 -0.04 7.15 7.13 1jxyA1 TYR 29 HD2 -0.01 0.00 0.02 -0.04 7.15 7.13 1jxyA1 TYR 29 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 1jxyA1 TYR 29 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 1jxyA1 THR 30 H 0.13 0.40 -0.21 -0.55 8.28 8.05 1jxyA1 THR 30 HA -0.22 0.00 0.68 -0.75 4.39 4.09 1jxyA1 THR 30 HB 0.08 0.00 0.08 -0.04 4.32 4.44 1jxyA1 THR 30 HB 0.08 0.00 0.08 -0.04 4.32 4.44 1jxyA1 THR 30 HG23 0.25 0.00 -0.21 -0.04 1.22 1.21 1jxyA1 THR 30 HG23 0.25 0.00 -0.21 -0.04 1.22 1.21 1jxyA1 GLY 31 H 0.07 0.69 0.11 -0.55 8.43 8.75 1jxyA1 GLY 31 HA2 0.08 0.08 0.35 -0.51 4.01 4.01 1jxyA1 GLY 31 HA3 0.06 0.04 0.70 -0.51 4.01 4.30 1jxyA1 CYS 32 H 0.12 0.04 -0.06 -0.55 8.50 8.05 1jxyA1 CYS 32 HA 0.09 0.10 0.78 -0.75 4.58 4.79 1jxyA1 CYS 32 HB2 0.07 -0.01 -0.05 -0.04 2.97 2.94 1jxyA1 CYS 32 HB3 -0.26 0.07 -0.02 -0.04 2.97 2.72 1jxyA1 ILE 33 H -0.10 0.69 0.39 -0.55 8.25 8.67 1jxyA1 ILE 33 HA -0.06 0.13 0.82 -0.75 4.18 4.32 1jxyA1 ILE 33 HB -0.21 0.04 0.01 -0.04 1.89 1.69 1jxyA1 ILE 33 HG12 -0.50 0.08 0.01 -0.04 1.49 1.03 1jxyA1 ILE 33 HG13 -0.24 -0.05 -0.25 -0.04 1.21 0.63 1jxyA1 ILE 33 HG23 -0.34 0.02 -0.21 -0.04 0.93 0.36 1jxyA1 ILE 33 HD13 -0.66 -0.01 -0.12 -0.04 0.88 0.06 1jxyA1 ILE 34 H -0.05 0.18 0.15 -0.55 8.25 7.99 1jxyA1 ILE 34 HA -0.05 0.35 0.97 -0.75 4.18 4.70 1jxyA1 ILE 34 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 1jxyA1 ILE 34 HG12 0.07 0.00 -0.16 -0.04 1.49 1.36 1jxyA1 ILE 34 HG13 0.06 0.00 -0.28 -0.04 1.21 0.95 1jxyA1 ILE 34 HG23 0.00 0.02 -0.16 -0.04 0.93 0.76 1jxyA1 ILE 34 HD13 0.25 -0.02 -0.23 -0.04 0.88 0.83 1jxyA1 ILE 34 HD13 0.25 -0.02 -0.23 -0.04 0.88 0.83 1jxyA1 ILE 35 H -0.04 0.92 0.30 -0.55 8.25 8.88 1jxyA1 ILE 35 HA -0.04 0.14 0.89 -0.75 4.18 4.42 1jxyA1 ILE 35 HB -0.04 -0.11 0.04 -0.04 1.89 1.74 1jxyA1 ILE 35 HG12 -0.06 0.04 -0.22 -0.04 1.49 1.21 1jxyA1 ILE 35 HG13 -0.03 0.26 -0.33 -0.04 1.21 1.06 1jxyA1 ILE 35 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 1jxyA1 ILE 35 HD13 -0.03 -0.07 -0.42 -0.04 0.88 0.32 1jxyA1 PRO 36 HA -0.01 0.17 0.53 -0.51 4.44 4.62 1jxyA1 PRO 36 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1jxyA1 PRO 36 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1jxyA1 PRO 36 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.02 1jxyA1 PRO 36 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1jxyA1 PRO 36 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 1jxyA1 PRO 36 HD3 -0.02 0.17 0.13 -0.04 3.65 3.89 1jxyA1 GLY 37 H -0.02 0.00 -0.10 -0.55 8.43 7.77 1jxyA1 GLY 37 HA2 -0.01 0.15 0.57 -0.51 4.01 4.21 1jxyA1 GLY 37 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.72 1jxyA1 ALA 38 H -0.01 0.05 0.12 -0.55 8.40 8.02 1jxyA1 ALA 38 HA -0.01 0.29 0.73 -0.75 4.34 4.59 1jxyA1 ALA 38 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1jxyA1 THR 39 H -0.01 0.00 -0.06 -0.55 8.28 7.66 1jxyA1 THR 39 HA -0.00 0.00 0.68 -0.75 4.39 4.31 1jxyA1 THR 39 HB -0.00 0.00 0.05 -0.04 4.32 4.32 1jxyA1 THR 39 HB -0.00 0.00 0.05 -0.04 4.32 4.32 1jxyA1 THR 39 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1jxyA1 THR 39 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1jxyA1 CYS 40 H -0.00 0.22 0.06 -0.55 8.50 8.23 1jxyA1 CYS 40 HA -0.01 0.07 0.31 -0.75 4.58 4.20 1jxyA1 CYS 40 HB2 0.01 -0.04 0.06 -0.04 2.97 2.96 1jxyA1 CYS 40 HB3 0.04 0.33 0.03 -0.04 2.97 3.33 1jxyA1 PRO 41 HA 0.03 0.16 0.45 -0.51 4.44 4.56 1jxyA1 PRO 41 HB2 0.08 -0.09 0.03 -0.04 2.28 2.26 1jxyA1 PRO 41 HB3 0.04 0.11 0.08 -0.04 2.02 2.20 1jxyA1 PRO 41 HG2 0.23 -0.09 -0.06 -0.04 2.03 2.07 1jxyA1 PRO 41 HG3 0.03 0.10 0.00 -0.04 2.03 2.12 1jxyA1 PRO 41 HD2 0.03 0.13 0.13 -0.04 3.68 3.93 1jxyA1 PRO 41 HD3 -0.01 0.23 0.16 -0.04 3.65 3.99 1jxyA1 GLY 42 H 0.03 0.17 0.11 -0.55 8.43 8.20 1jxyA1 GLY 42 HA2 0.01 0.15 0.26 -0.51 4.01 3.92 1jxyA1 GLY 42 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1jxyA1 ASP 43 H 0.06 0.03 -0.51 -0.55 8.40 7.43 1jxyA1 ASP 43 HA -0.09 0.00 0.78 -0.75 4.63 4.56 1jxyA1 ASP 43 HB2 -0.11 0.00 0.08 -0.04 2.71 2.64 1jxyA1 ASP 43 HB2 -0.11 0.00 0.08 -0.04 2.71 2.64 1jxyA1 ASP 43 HB3 -0.01 0.00 0.01 -0.04 2.70 2.65 1jxyA1 ASP 43 HB3 -0.01 0.00 0.01 -0.04 2.70 2.65 1jxyA1 TYR 44 H 0.09 0.46 -0.58 -0.55 8.29 7.71 1jxyA1 TYR 44 HA -0.03 0.13 0.40 -0.75 4.56 4.31 1jxyA1 TYR 44 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.96 1jxyA1 TYR 44 HB3 -0.04 -0.08 -0.23 -0.04 2.98 2.59 1jxyA1 TYR 44 HD2 -0.03 -0.13 -0.29 -0.04 7.15 6.67 1jxyA1 TYR 44 HE2 -0.01 0.17 -0.02 -0.04 6.85 6.94 1jxyA1 ALA 45 H -0.03 0.15 -0.24 -0.55 8.40 7.73 1jxyA1 ALA 45 HA 0.02 0.15 0.19 -0.75 4.34 3.95 1jxyA1 ALA 45 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1jxyA1 ASN 46 H -0.00 0.38 -0.30 -0.55 8.53 8.07 1jxyA1 ASN 46 HA -0.01 0.26 0.53 -0.75 4.76 4.79 1jxyA1 ASN 46 HB2 -0.02 -0.00 -0.40 -0.04 2.88 2.42 1jxyA1 ASN 46 HB3 -0.01 -0.06 -0.25 -0.04 2.79 2.43 1jxyA1 ASN 46 HD21 -0.01 0.04 -0.15 -0.04 7.03 6.87 1jxyA1 ASN 46 HD22 -0.01 0.08 -0.13 -0.04 7.74 7.65