============================================================================= 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 8.378 9.025 4.095 -99.200 -91.000 TYR 31 0.840 -0.434 8.543 5.237 -99.200 -91.000 TYR 46 0.840 10.890 13.560 14.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxwA1 THR 1 HA -0.02 -0.10 0.23 -0.75 4.39 3.74 1jxwA1 THR 1 HB -0.03 0.09 -0.03 -0.04 4.32 4.31 1jxwA1 THR 1 HG23 -0.03 -0.04 -0.21 -0.04 1.22 0.89 1jxwA1 THR 2 H -0.06 0.14 0.12 -0.55 8.28 7.93 1jxwA1 THR 2 HA -0.13 0.39 1.17 -0.75 4.39 5.07 1jxwA1 THR 2 HB -0.24 0.00 -0.00 -0.04 4.32 4.04 1jxwA1 THR 2 HB -0.24 0.00 -0.00 -0.04 4.32 4.04 1jxwA1 THR 2 HG23 -0.51 -0.03 -0.36 -0.04 1.22 0.28 1jxwA1 THR 2 HG23 -0.51 -0.03 -0.36 -0.04 1.22 0.28 1jxwA1 CYS 3 H -0.15 0.68 0.30 -0.55 8.50 8.78 1jxwA1 CYS 3 HA -0.05 0.26 0.81 -0.75 4.58 4.84 1jxwA1 CYS 3 HB2 -0.10 -0.09 0.00 -0.04 2.97 2.74 1jxwA1 CYS 3 HB3 0.05 0.30 0.05 -0.04 2.97 3.33 1jxwA1 CYS 4 H 0.01 0.71 0.02 -0.55 8.50 8.69 1jxwA1 CYS 4 HA 0.09 0.24 0.94 -0.75 4.58 5.09 1jxwA1 CYS 4 HB2 -0.03 -0.14 -0.00 -0.04 2.97 2.76 1jxwA1 CYS 4 HB3 0.00 -0.08 -0.05 -0.04 2.97 2.79 1jxwA1 PRO 5 HA -0.28 0.18 0.51 -0.51 4.44 4.33 1jxwA1 PRO 5 HB2 -0.19 0.00 0.04 -0.04 2.28 2.10 1jxwA1 PRO 5 HB3 -0.47 0.14 0.14 -0.04 2.02 1.79 1jxwA1 PRO 5 HG2 -0.02 -0.13 0.03 -0.04 2.03 1.87 1jxwA1 PRO 5 HG3 0.03 0.20 0.01 -0.04 2.03 2.23 1jxwA1 PRO 5 HD2 0.06 -0.02 0.01 -0.04 3.68 3.70 1jxwA1 PRO 5 HD3 0.27 0.36 0.06 -0.04 3.65 4.30 1jxwA1 SER 6 H -0.02 0.20 -0.16 -0.55 8.46 7.93 1jxwA1 SER 6 HA -0.04 0.23 0.54 -0.75 4.49 4.47 1jxwA1 SER 6 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.97 1jxwA1 SER 6 HB3 -0.05 0.27 -0.11 -0.04 3.93 4.01 1jxwA1 ILE 7 H -0.02 0.30 0.12 -0.55 8.25 8.11 1jxwA1 ILE 7 HA 0.00 0.00 0.42 -0.75 4.18 3.85 1jxwA1 ILE 7 HB -0.01 0.00 0.15 -0.04 1.89 2.00 1jxwA1 ILE 7 HB -0.01 0.00 0.15 -0.04 1.89 2.00 1jxwA1 ILE 7 HG12 -0.01 0.00 0.08 -0.04 1.49 1.52 1jxwA1 ILE 7 HG12 -0.01 0.00 0.08 -0.04 1.49 1.52 1jxwA1 ILE 7 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 1jxwA1 ILE 7 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 1jxwA1 ILE 7 HG23 0.00 0.00 -0.28 -0.04 0.93 0.61 1jxwA1 ILE 7 HG23 0.00 0.00 -0.28 -0.04 0.93 0.61 1jxwA1 ILE 7 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1jxwA1 ILE 7 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1jxwA1 VAL 8 H -0.01 0.17 -0.05 -0.55 8.24 7.80 1jxwA1 VAL 8 HA 0.01 0.00 0.37 -0.75 4.13 3.75 1jxwA1 VAL 8 HB -0.01 0.00 0.11 -0.04 2.12 2.18 1jxwA1 VAL 8 HB -0.01 0.00 0.11 -0.04 2.12 2.18 1jxwA1 VAL 8 HB -0.01 0.00 0.11 -0.04 2.12 2.18 1jxwA1 VAL 8 HG13 -0.00 0.00 0.08 -0.04 0.97 1.00 1jxwA1 VAL 8 HG13 -0.00 0.00 0.08 -0.04 0.97 1.00 1jxwA1 VAL 8 HG13 -0.00 0.00 0.08 -0.04 0.97 1.00 1jxwA1 VAL 8 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 1jxwA1 VAL 8 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 1jxwA1 VAL 8 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 1jxwA1 ALA 9 H -0.00 0.10 -0.44 -0.55 8.40 7.51 1jxwA1 ALA 9 HA 0.01 0.18 0.45 -0.75 4.34 4.22 1jxwA1 ALA 9 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1jxwA1 ARG 10 H 0.02 0.27 -0.22 -0.55 8.46 7.98 1jxwA1 ARG 10 HA 0.06 0.10 0.46 -0.75 4.34 4.20 1jxwA1 ARG 10 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 1jxwA1 ARG 10 HB3 0.02 0.05 0.17 -0.04 1.80 2.00 1jxwA1 ARG 10 HG2 0.01 0.01 -0.04 -0.04 1.67 1.62 1jxwA1 ARG 10 HG3 0.05 0.02 -0.25 -0.04 1.67 1.45 1jxwA1 ARG 10 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1jxwA1 ARG 10 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1jxwA1 SER 11 H 0.04 0.53 -0.04 -0.55 8.46 8.44 1jxwA1 SER 11 HA 0.07 0.09 0.40 -0.75 4.49 4.29 1jxwA1 SER 11 HB2 0.03 -0.02 0.15 -0.04 3.95 4.07 1jxwA1 SER 11 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 1jxwA1 ASN 12 H 0.06 0.52 -0.17 -0.55 8.53 8.40 1jxwA1 ASN 12 HA 0.09 0.00 0.44 -0.75 4.76 4.53 1jxwA1 ASN 12 HB2 -0.00 0.00 0.16 -0.04 2.88 2.99 1jxwA1 ASN 12 HB2 -0.00 0.00 0.16 -0.04 2.88 2.99 1jxwA1 ASN 12 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1jxwA1 ASN 12 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1jxwA1 ASN 12 HD21 -0.07 0.00 -0.03 -0.04 7.03 6.89 1jxwA1 ASN 12 HD21 -0.07 0.00 -0.03 -0.04 7.03 6.89 1jxwA1 ASN 12 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 1jxwA1 ASN 12 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 1jxwA1 PHE 13 H 0.23 0.47 -0.22 -0.55 8.34 8.27 1jxwA1 PHE 13 HA 0.12 0.07 0.42 -0.75 4.62 4.48 1jxwA1 PHE 13 HB2 0.05 0.00 0.10 -0.04 3.15 3.26 1jxwA1 PHE 13 HB3 0.04 0.00 0.16 -0.04 3.06 3.21 1jxwA1 PHE 13 HD2 0.05 0.00 -0.24 -0.04 7.28 7.05 1jxwA1 PHE 13 HD2 0.05 0.00 -0.24 -0.04 7.28 7.05 1jxwA1 PHE 13 HE2 0.03 0.00 -0.14 -0.04 7.38 7.23 1jxwA1 PHE 13 HE2 0.03 0.00 -0.14 -0.04 7.38 7.23 1jxwA1 PHE 13 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1jxwA1 PHE 13 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1jxwA1 ASN 14 H 0.24 0.64 -0.08 -0.55 8.53 8.79 1jxwA1 ASN 14 HA 0.14 0.04 0.34 -0.75 4.76 4.52 1jxwA1 ASN 14 HB2 0.10 0.08 0.14 -0.04 2.88 3.15 1jxwA1 ASN 14 HB3 0.08 -0.01 0.01 -0.04 2.79 2.83 1jxwA1 ASN 14 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.98 1jxwA1 ASN 14 HD22 0.07 -0.04 -0.05 -0.04 7.74 7.68 1jxwA1 VAL 15 H 0.07 0.30 -0.34 -0.55 8.24 7.73 1jxwA1 VAL 15 HA 0.01 0.05 0.60 -0.75 4.13 4.04 1jxwA1 VAL 15 HB 0.07 0.06 0.16 -0.04 2.12 2.37 1jxwA1 VAL 15 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.87 1jxwA1 VAL 15 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 1jxwA1 CYS 16 H 0.02 0.43 -0.18 -0.55 8.50 8.23 1jxwA1 CYS 16 HA -0.13 -0.01 0.42 -0.75 4.58 4.11 1jxwA1 CYS 16 HB2 0.08 0.01 0.13 -0.04 2.97 3.15 1jxwA1 CYS 16 HB3 -0.17 0.11 0.19 -0.04 2.97 3.06 1jxwA1 ARG 17 H -0.16 0.45 -0.32 -0.55 8.46 7.87 1jxwA1 ARG 17 HA -0.15 0.09 0.33 -0.75 4.34 3.86 1jxwA1 ARG 17 HB2 -0.05 0.10 0.06 -0.04 1.90 1.97 1jxwA1 ARG 17 HB3 -0.05 -0.05 -0.01 -0.04 1.80 1.66 1jxwA1 ARG 17 HG2 -0.64 0.08 -0.08 -0.04 1.67 0.99 1jxwA1 ARG 17 HG3 -0.11 -0.09 -0.09 -0.04 1.67 1.34 1jxwA1 ARG 17 HD2 -0.16 0.25 -0.17 -0.04 3.22 3.10 1jxwA1 ARG 17 HD3 -0.27 -0.14 -0.18 -0.04 3.22 2.58 1jxwA1 LEU 18 H -0.04 0.34 -0.30 -0.55 8.37 7.82 1jxwA1 LEU 18 HA -0.02 -0.01 0.26 -0.75 4.35 3.83 1jxwA1 LEU 18 HB2 -0.02 0.15 0.17 -0.04 1.64 1.90 1jxwA1 LEU 18 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 1jxwA1 LEU 18 HG -0.00 0.22 0.19 -0.04 1.64 2.01 1jxwA1 LEU 18 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 1jxwA1 LEU 18 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 1jxwA1 PRO 19 HA -0.03 0.10 0.58 -0.51 4.44 4.58 1jxwA1 PRO 19 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.21 1jxwA1 PRO 19 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1jxwA1 PRO 19 HG2 -0.08 0.01 0.02 -0.04 2.03 1.94 1jxwA1 PRO 19 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 1jxwA1 PRO 19 HD2 -0.07 0.30 -0.21 -0.04 3.68 3.66 1jxwA1 PRO 19 HD3 -0.04 0.06 0.07 -0.04 3.65 3.69 1jxwA1 GLY 20 H -0.05 0.52 -0.55 -0.55 8.43 7.80 1jxwA1 GLY 20 HA2 -0.03 0.06 0.23 -0.51 4.01 3.75 1jxwA1 GLY 20 HA3 -0.03 0.08 0.66 -0.51 4.01 4.22 1jxwA1 THR 21 H -0.08 0.12 -0.11 -0.55 8.28 7.66 1jxwA1 THR 21 HA -0.07 -0.07 0.38 -0.75 4.39 3.87 1jxwA1 THR 21 HB -0.15 -0.01 -0.17 -0.04 4.32 3.95 1jxwA1 THR 21 HG23 -0.12 0.01 0.08 -0.04 1.22 1.15 1jxwA1 SER 22 HA -0.02 0.69 0.76 -0.75 4.49 5.17 1jxwA1 SER 22 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 1jxwA1 SER 22 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 1jxwA1 SER 22 HB3 -0.02 0.00 -0.67 -0.04 3.93 3.20 1jxwA1 SER 22 HB3 -0.02 0.00 -0.67 -0.04 3.93 3.20 1jxwA1 SER 22 H -0.04 -0.89 0.50 -0.55 8.46 7.48 1jxwA1 PRO 22 HA -0.02 0.68 0.76 -0.51 4.44 5.35 1jxwA1 PRO 22 HB2 -0.01 -0.00 -0.31 -0.04 2.28 1.91 1jxwA1 PRO 22 HB3 -0.00 0.17 0.09 -0.04 2.02 2.24 1jxwA1 PRO 22 HG2 -0.02 0.13 0.01 -0.04 2.03 2.11 1jxwA1 PRO 22 HG3 -0.02 0.22 0.12 -0.04 2.03 2.31 1jxwA1 PRO 22 HD2 -0.04 0.60 0.23 -0.04 3.68 4.42 1jxwA1 PRO 22 HD3 -0.04 0.67 0.30 -0.04 3.65 4.54 1jxwA1 GLU 23 H 0.02 0.57 0.30 -0.55 8.60 8.94 1jxwA1 GLU 23 HA 0.03 0.24 0.40 -0.75 4.29 4.21 1jxwA1 GLU 23 HB2 0.09 -0.02 0.14 -0.04 2.09 2.25 1jxwA1 GLU 23 HB3 0.22 0.00 -0.04 -0.04 1.99 2.13 1jxwA1 GLU 23 HG2 0.24 0.00 0.01 -0.04 2.34 2.56 1jxwA1 GLU 23 HG2 0.24 0.00 0.01 -0.04 2.34 2.56 1jxwA1 GLU 23 HG3 0.08 0.00 0.10 -0.04 2.34 2.49 1jxwA1 GLU 23 HG3 0.08 0.00 0.10 -0.04 2.34 2.49 1jxwA1 ALA 24 H 0.04 0.06 -0.13 -0.55 8.40 7.83 1jxwA1 ALA 24 HA 0.07 0.09 0.27 -0.75 4.34 4.02 1jxwA1 ALA 24 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1jxwA1 ILE 25 H 0.01 nan -0.12 -0.55 nan nan 1jxwA1 ILE 25 HA 0.03 0.64 0.14 -0.75 4.18 4.24 1jxwA1 ILE 25 HB -0.04 0.28 -0.05 -0.04 1.89 2.04 1jxwA1 ILE 25 HG12 -0.00 -0.06 -0.14 -0.04 1.49 1.25 1jxwA1 ILE 25 HG13 -0.02 0.00 -0.10 -0.04 1.21 1.04 1jxwA1 ILE 25 HG23 -0.06 0.06 -0.27 -0.04 0.93 0.63 1jxwA1 ILE 25 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 1jxwA1 ILE 25 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 1jxwA1 LEU 25 H 0.01 nan 0.06 -0.55 nan nan 1jxwA1 LEU 25 HA 0.03 0.64 0.14 -0.75 4.35 4.41 1jxwA1 LEU 25 HB2 -0.04 0.28 -0.05 -0.04 1.64 1.79 1jxwA1 LEU 25 HB3 -0.04 0.17 -0.37 -0.04 1.64 1.37 1jxwA1 LEU 25 HG -0.00 0.00 -0.14 -0.04 1.64 1.45 1jxwA1 LEU 25 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 1jxwA1 LEU 25 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 1jxwA1 CYS 26 H -0.05 1.14 0.15 -0.55 8.50 9.19 1jxwA1 CYS 26 HA 0.04 0.15 0.55 -0.75 4.58 4.57 1jxwA1 CYS 26 HB2 -0.61 0.06 0.02 -0.04 2.97 2.39 1jxwA1 CYS 26 HB3 -0.75 -0.08 0.02 -0.04 2.97 2.12 1jxwA1 ALA 27 H 0.18 0.41 -0.74 -0.55 8.40 7.70 1jxwA1 ALA 27 HA 0.31 -0.11 0.31 -0.75 4.34 4.10 1jxwA1 ALA 27 HB3 0.15 0.09 -0.08 -0.04 1.41 1.53 1jxwA1 THR 28 H 0.10 0.43 -0.14 -0.55 8.28 8.13 1jxwA1 THR 28 HA 0.07 0.02 0.42 -0.75 4.39 4.15 1jxwA1 THR 28 HB 0.06 -0.04 0.09 -0.04 4.32 4.39 1jxwA1 THR 28 HG23 0.04 0.00 0.07 -0.04 1.22 1.30 1jxwA1 TYR 29 H 0.20 0.73 -0.36 -0.55 8.29 8.32 1jxwA1 TYR 29 HA 0.02 0.00 0.46 -0.75 4.56 4.29 1jxwA1 TYR 29 HB2 -0.00 0.00 0.15 -0.04 3.06 3.16 1jxwA1 TYR 29 HB2 -0.00 0.00 0.15 -0.04 3.06 3.16 1jxwA1 TYR 29 HB3 0.00 0.00 0.13 -0.04 2.98 3.07 1jxwA1 TYR 29 HB3 0.00 0.00 0.13 -0.04 2.98 3.07 1jxwA1 TYR 29 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 1jxwA1 TYR 29 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 1jxwA1 TYR 29 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 1jxwA1 TYR 29 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 1jxwA1 THR 30 H 0.12 0.41 -0.20 -0.55 8.28 8.06 1jxwA1 THR 30 HA -0.23 0.00 0.69 -0.75 4.39 4.10 1jxwA1 THR 30 HB 0.09 0.00 0.07 -0.04 4.32 4.44 1jxwA1 THR 30 HB 0.09 0.00 0.07 -0.04 4.32 4.44 1jxwA1 THR 30 HG23 -0.32 0.00 -0.25 -0.04 1.22 0.60 1jxwA1 THR 30 HG23 -0.32 0.00 -0.25 -0.04 1.22 0.60 1jxwA1 GLY 31 H 0.08 0.73 0.14 -0.55 8.43 8.84 1jxwA1 GLY 31 HA2 0.08 0.07 0.36 -0.51 4.01 4.01 1jxwA1 GLY 31 HA3 0.06 0.04 0.73 -0.51 4.01 4.34 1jxwA1 CYS 32 H 0.13 0.02 -0.08 -0.55 8.50 8.02 1jxwA1 CYS 32 HA 0.10 0.09 0.77 -0.75 4.58 4.79 1jxwA1 CYS 32 HB2 0.06 -0.01 -0.06 -0.04 2.97 2.92 1jxwA1 CYS 32 HB3 -0.25 0.09 -0.02 -0.04 2.97 2.75 1jxwA1 ILE 33 H -0.11 0.74 0.39 -0.55 8.25 8.71 1jxwA1 ILE 33 HA -0.07 0.15 0.84 -0.75 4.18 4.34 1jxwA1 ILE 33 HB -0.22 0.02 0.02 -0.04 1.89 1.67 1jxwA1 ILE 33 HG12 -0.51 0.10 0.02 -0.04 1.49 1.06 1jxwA1 ILE 33 HG13 -0.25 -0.06 -0.24 -0.04 1.21 0.61 1jxwA1 ILE 33 HG23 -0.40 0.02 -0.22 -0.04 0.93 0.30 1jxwA1 ILE 33 HD13 -0.65 -0.00 -0.12 -0.04 0.88 0.07 1jxwA1 ILE 34 H -0.06 0.21 0.15 -0.55 8.25 8.01 1jxwA1 ILE 34 HA -0.05 0.37 0.99 -0.75 4.18 4.73 1jxwA1 ILE 34 HB -0.00 -0.05 0.09 -0.04 1.89 1.88 1jxwA1 ILE 34 HG12 0.06 0.00 -0.16 -0.04 1.49 1.36 1jxwA1 ILE 34 HG13 0.05 0.00 -0.28 -0.04 1.21 0.94 1jxwA1 ILE 34 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1jxwA1 ILE 34 HD13 0.08 0.00 -0.15 -0.04 0.88 0.76 1jxwA1 ILE 34 HD13 0.08 0.00 -0.15 -0.04 0.88 0.76 1jxwA1 ILE 35 H -0.05 0.90 0.29 -0.55 8.25 8.84 1jxwA1 ILE 35 HA -0.04 0.15 0.88 -0.75 4.18 4.41 1jxwA1 ILE 35 HB -0.04 -0.10 0.03 -0.04 1.89 1.74 1jxwA1 ILE 35 HG12 -0.06 0.02 -0.23 -0.04 1.49 1.19 1jxwA1 ILE 35 HG13 -0.04 0.24 -0.33 -0.04 1.21 1.04 1jxwA1 ILE 35 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.55 1jxwA1 ILE 35 HD13 -0.03 -0.06 -0.40 -0.04 0.88 0.34 1jxwA1 PRO 36 HA -0.01 0.17 0.52 -0.51 4.44 4.61 1jxwA1 PRO 36 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 1jxwA1 PRO 36 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1jxwA1 PRO 36 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 1jxwA1 PRO 36 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1jxwA1 PRO 36 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 1jxwA1 PRO 36 HD3 -0.02 0.17 0.14 -0.04 3.65 3.90 1jxwA1 GLY 37 H -0.02 0.01 -0.08 -0.55 8.43 7.79 1jxwA1 GLY 37 HA2 -0.01 0.15 0.57 -0.51 4.01 4.21 1jxwA1 GLY 37 HA3 -0.01 -0.06 0.31 -0.51 4.01 3.73 1jxwA1 ALA 38 H -0.01 0.05 0.13 -0.55 8.40 8.03 1jxwA1 ALA 38 HA -0.01 0.29 0.72 -0.75 4.34 4.58 1jxwA1 ALA 38 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1jxwA1 THR 39 H -0.01 0.00 -0.10 -0.55 8.28 7.62 1jxwA1 THR 39 HA -0.00 0.00 0.52 -0.75 4.39 4.15 1jxwA1 THR 39 HB -0.00 0.00 0.03 -0.04 4.32 4.31 1jxwA1 THR 39 HB -0.00 0.00 0.03 -0.04 4.32 4.31 1jxwA1 THR 39 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1jxwA1 THR 39 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1jxwA1 CYS 40 H -0.01 0.22 0.06 -0.55 8.50 8.22 1jxwA1 CYS 40 HA -0.00 0.07 0.25 -0.75 4.58 4.15 1jxwA1 CYS 40 HB2 0.01 -0.04 0.06 -0.04 2.97 2.96 1jxwA1 CYS 40 HB3 0.04 0.32 0.04 -0.04 2.97 3.32 1jxwA1 PRO 41 HA 0.03 0.15 0.45 -0.51 4.44 4.56 1jxwA1 PRO 41 HB2 0.08 -0.08 0.03 -0.04 2.28 2.26 1jxwA1 PRO 41 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 1jxwA1 PRO 41 HG2 0.24 -0.11 -0.07 -0.04 2.03 2.04 1jxwA1 PRO 41 HG3 0.05 0.10 -0.01 -0.04 2.03 2.13 1jxwA1 PRO 41 HD2 0.05 0.14 0.12 -0.04 3.68 3.95 1jxwA1 PRO 41 HD3 -0.00 0.20 0.15 -0.04 3.65 3.96 1jxwA1 GLY 42 H 0.03 0.18 0.12 -0.55 8.43 8.21 1jxwA1 GLY 42 HA2 0.01 0.15 0.24 -0.51 4.01 3.90 1jxwA1 GLY 42 HA3 0.01 0.07 0.31 -0.51 4.01 3.88 1jxwA1 ASP 43 H 0.05 0.03 -0.49 -0.55 8.40 7.45 1jxwA1 ASP 43 HA -0.10 0.00 0.79 -0.75 4.63 4.57 1jxwA1 ASP 43 HB2 -0.14 0.00 0.08 -0.04 2.71 2.61 1jxwA1 ASP 43 HB2 -0.14 0.00 0.08 -0.04 2.71 2.61 1jxwA1 ASP 43 HB3 -0.03 0.00 0.02 -0.04 2.70 2.65 1jxwA1 ASP 43 HB3 -0.03 0.00 0.02 -0.04 2.70 2.65 1jxwA1 TYR 44 H 0.08 0.45 -0.56 -0.55 8.29 7.71 1jxwA1 TYR 44 HA -0.03 0.12 0.40 -0.75 4.56 4.30 1jxwA1 TYR 44 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.95 1jxwA1 TYR 44 HB3 -0.04 -0.08 -0.24 -0.04 2.98 2.58 1jxwA1 TYR 44 HD2 -0.03 -0.13 -0.29 -0.04 7.15 6.66 1jxwA1 TYR 44 HE2 -0.01 0.17 -0.02 -0.04 6.85 6.94 1jxwA1 ALA 45 H -0.03 0.15 -0.21 -0.55 8.40 7.77 1jxwA1 ALA 45 HA 0.02 0.16 0.20 -0.75 4.34 3.96 1jxwA1 ALA 45 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1jxwA1 ASN 46 H 0.00 0.41 -0.31 -0.55 8.53 8.09 1jxwA1 ASN 46 HA -0.01 0.25 0.54 -0.75 4.76 4.79 1jxwA1 ASN 46 HB2 -0.01 -0.01 -0.41 -0.04 2.88 2.41 1jxwA1 ASN 46 HB3 -0.01 -0.05 -0.24 -0.04 2.79 2.45 1jxwA1 ASN 46 HD21 -0.01 0.09 -0.12 -0.04 7.03 6.95 1jxwA1 ASN 46 HD22 -0.01 0.05 -0.14 -0.04 7.74 7.59