============================================================================= 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 8.578 8.714 3.962 -99.200 -91.000 TYR 31 0.840 -0.472 8.498 5.236 -99.200 -91.000 TYR 46 0.840 10.854 13.607 14.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cbnA1 THR 1 HA -0.01 0.00 0.24 -0.75 4.39 3.86 1cbnA1 THR 1 HB -0.03 0.07 -0.03 -0.04 4.32 4.28 1cbnA1 THR 1 HG23 -0.03 -0.01 -0.15 -0.04 1.22 1.00 1cbnA1 THR 2 H -0.05 0.08 0.13 -0.55 8.28 7.88 1cbnA1 THR 2 HA -0.12 0.40 1.19 -0.75 4.39 5.10 1cbnA1 THR 2 HB -0.49 0.00 -0.01 -0.04 4.32 3.77 1cbnA1 THR 2 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1cbnA1 CYS 3 H -0.15 0.62 0.32 -0.55 8.50 8.74 1cbnA1 CYS 3 HA -0.05 0.25 0.81 -0.75 4.58 4.83 1cbnA1 CYS 3 HB2 -0.11 -0.11 -0.01 -0.04 2.97 2.70 1cbnA1 CYS 3 HB3 0.05 0.25 0.03 -0.04 2.97 3.26 1cbnA1 CYS 4 H 0.00 0.71 0.03 -0.55 8.50 8.70 1cbnA1 CYS 4 HA 0.08 0.23 0.93 -0.75 4.58 5.07 1cbnA1 CYS 4 HB2 -0.03 -0.14 -0.02 -0.04 2.97 2.74 1cbnA1 CYS 4 HB3 -0.01 -0.07 -0.07 -0.04 2.97 2.78 1cbnA1 PRO 5 HA -0.30 0.20 0.45 -0.51 4.44 4.28 1cbnA1 PRO 5 HB2 -0.20 -0.02 0.05 -0.04 2.28 2.06 1cbnA1 PRO 5 HB3 -0.50 0.12 0.13 -0.04 2.02 1.73 1cbnA1 PRO 5 HG2 -0.04 -0.10 0.03 -0.04 2.03 1.88 1cbnA1 PRO 5 HG3 0.01 0.17 0.01 -0.04 2.03 2.18 1cbnA1 PRO 5 HD2 0.05 -0.00 0.01 -0.04 3.68 3.70 1cbnA1 PRO 5 HD3 0.24 0.34 0.05 -0.04 3.65 4.24 1cbnA1 SER 6 H -0.03 0.22 -0.16 -0.55 8.46 7.94 1cbnA1 SER 6 HA -0.04 0.19 0.54 -0.75 4.49 4.43 1cbnA1 SER 6 HB2 -0.03 -0.09 0.15 -0.04 3.95 3.94 1cbnA1 SER 6 HB3 -0.05 0.22 -0.13 -0.04 3.93 3.93 1cbnA1 ILE 7 H -0.02 0.23 0.14 -0.55 8.25 8.05 1cbnA1 ILE 7 HA 0.00 0.10 0.43 -0.75 4.18 3.96 1cbnA1 ILE 7 HB -0.01 -0.01 0.17 -0.04 1.89 2.01 1cbnA1 ILE 7 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1cbnA1 ILE 7 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1cbnA1 ILE 7 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 1cbnA1 ILE 7 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 1cbnA1 ILE 7 HG23 0.01 0.03 -0.11 -0.04 0.93 0.81 1cbnA1 ILE 7 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1cbnA1 ILE 7 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1cbnA1 VAL 8 H -0.01 0.13 -0.03 -0.55 8.24 7.78 1cbnA1 VAL 8 HA 0.01 0.10 0.35 -0.75 4.13 3.84 1cbnA1 VAL 8 HB -0.00 0.00 0.10 -0.04 2.12 2.18 1cbnA1 VAL 8 HB -0.00 0.00 0.10 -0.04 2.12 2.18 1cbnA1 VAL 8 HG13 -0.01 0.07 -0.00 -0.04 0.97 0.98 1cbnA1 VAL 8 HG13 -0.01 0.07 -0.00 -0.04 0.97 0.98 1cbnA1 VAL 8 HG23 -0.00 0.06 0.02 -0.04 0.95 0.98 1cbnA1 VAL 8 HG23 -0.00 0.06 0.02 -0.04 0.95 0.98 1cbnA1 ALA 9 H -0.01 0.03 -0.40 -0.55 8.40 7.48 1cbnA1 ALA 9 HA 0.00 0.16 0.47 -0.75 4.34 4.22 1cbnA1 ALA 9 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1cbnA1 ARG 10 H 0.02 0.34 -0.23 -0.55 8.46 8.04 1cbnA1 ARG 10 HA 0.07 0.07 0.43 -0.75 4.34 4.16 1cbnA1 ARG 10 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.86 1cbnA1 ARG 10 HB3 0.02 0.12 0.17 -0.04 1.80 2.07 1cbnA1 ARG 10 HG2 0.02 0.00 -0.04 -0.04 1.67 1.61 1cbnA1 ARG 10 HG3 0.06 0.00 -0.25 -0.04 1.67 1.44 1cbnA1 ARG 10 HD2 0.05 0.00 -0.05 -0.04 3.22 3.18 1cbnA1 ARG 10 HD3 0.04 -0.04 0.01 -0.04 3.22 3.20 1cbnA1 SER 11 H 0.05 0.54 -0.06 -0.55 8.46 8.43 1cbnA1 SER 11 HA 0.07 0.03 0.46 -0.75 4.49 4.30 1cbnA1 SER 11 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 1cbnA1 SER 11 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 1cbnA1 ASN 12 H 0.06 0.61 -0.19 -0.55 8.53 8.47 1cbnA1 ASN 12 HA 0.09 -0.00 0.40 -0.75 4.76 4.49 1cbnA1 ASN 12 HB2 0.01 0.11 0.18 -0.04 2.88 3.14 1cbnA1 ASN 12 HB3 -0.01 0.00 0.03 -0.04 2.79 2.77 1cbnA1 ASN 12 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 1cbnA1 ASN 12 HD22 -0.08 0.05 -0.02 -0.04 7.74 7.64 1cbnA1 PHE 13 H 0.23 0.47 -0.22 -0.55 8.34 8.27 1cbnA1 PHE 13 HA 0.12 0.04 0.39 -0.75 4.62 4.42 1cbnA1 PHE 13 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 1cbnA1 PHE 13 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 1cbnA1 PHE 13 HB3 0.04 0.00 0.14 -0.04 3.06 3.20 1cbnA1 PHE 13 HB3 0.04 0.00 0.14 -0.04 3.06 3.20 1cbnA1 PHE 13 HD2 0.05 0.00 -0.25 -0.04 7.28 7.04 1cbnA1 PHE 13 HD2 0.05 0.00 -0.25 -0.04 7.28 7.04 1cbnA1 PHE 13 HE2 0.03 0.00 -0.20 -0.04 7.38 7.17 1cbnA1 PHE 13 HE2 0.03 0.00 -0.20 -0.04 7.38 7.17 1cbnA1 PHE 13 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1cbnA1 PHE 13 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1cbnA1 ASN 14 H 0.22 0.60 -0.16 -0.55 8.53 8.64 1cbnA1 ASN 14 HA 0.05 0.02 0.33 -0.75 4.76 4.41 1cbnA1 ASN 14 HB2 0.09 0.09 0.14 -0.04 2.88 3.16 1cbnA1 ASN 14 HB3 0.06 -0.04 0.02 -0.04 2.79 2.79 1cbnA1 ASN 14 HD21 0.09 -0.04 -0.05 -0.04 7.03 6.99 1cbnA1 ASN 14 HD22 0.08 -0.04 -0.04 -0.04 7.74 7.70 1cbnA1 VAL 15 H 0.06 0.40 -0.28 -0.55 8.24 7.87 1cbnA1 VAL 15 HA 0.00 0.03 0.55 -0.75 4.13 3.96 1cbnA1 VAL 15 HB 0.06 0.10 0.17 -0.04 2.12 2.41 1cbnA1 VAL 15 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1cbnA1 VAL 15 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1cbnA1 CYS 16 H 0.02 0.59 -0.10 -0.55 8.50 8.46 1cbnA1 CYS 16 HA -0.13 -0.04 0.40 -0.75 4.58 4.06 1cbnA1 CYS 16 HB2 0.13 0.03 0.13 -0.04 2.97 3.21 1cbnA1 CYS 16 HB3 -0.15 0.15 0.18 -0.04 2.97 3.11 1cbnA1 ARG 17 H -0.21 0.44 -0.40 -0.55 8.46 7.74 1cbnA1 ARG 17 HA -0.18 0.08 0.36 -0.75 4.34 3.84 1cbnA1 ARG 17 HB2 -0.15 0.12 0.04 -0.04 1.90 1.88 1cbnA1 ARG 17 HB3 -0.11 -0.07 -0.03 -0.04 1.80 1.54 1cbnA1 ARG 17 HG2 -0.84 0.10 -0.08 -0.04 1.67 0.81 1cbnA1 ARG 17 HG3 -0.49 -0.07 -0.10 -0.04 1.67 0.96 1cbnA1 ARG 17 HD2 -0.21 0.26 -0.18 -0.04 3.22 3.04 1cbnA1 ARG 17 HD3 -0.35 -0.13 -0.18 -0.04 3.22 2.52 1cbnA1 LEU 18 H -0.07 0.39 -0.35 -0.55 8.37 7.80 1cbnA1 LEU 18 HA -0.03 -0.02 0.36 -0.75 4.35 3.90 1cbnA1 LEU 18 HB2 -0.03 0.17 0.17 -0.04 1.64 1.91 1cbnA1 LEU 18 HB3 -0.02 -0.10 0.03 -0.04 1.64 1.51 1cbnA1 LEU 18 HG -0.02 0.25 0.20 -0.04 1.64 2.02 1cbnA1 LEU 18 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.90 1cbnA1 LEU 18 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.83 1cbnA1 PRO 19 HA -0.03 0.09 0.54 -0.51 4.44 4.53 1cbnA1 PRO 19 HB2 -0.05 -0.03 0.02 -0.04 2.28 2.18 1cbnA1 PRO 19 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.00 1cbnA1 PRO 19 HG2 -0.08 0.02 0.02 -0.04 2.03 1.94 1cbnA1 PRO 19 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.94 1cbnA1 PRO 19 HD2 -0.08 0.31 -0.21 -0.04 3.68 3.66 1cbnA1 PRO 19 HD3 -0.05 0.06 0.06 -0.04 3.65 3.69 1cbnA1 GLY 20 H -0.06 0.48 -0.55 -0.55 8.43 7.75 1cbnA1 GLY 20 HA2 -0.04 0.06 0.23 -0.51 4.01 3.75 1cbnA1 GLY 20 HA3 -0.03 0.07 0.65 -0.51 4.01 4.19 1cbnA1 THR 21 H -0.08 0.12 -0.08 -0.55 8.28 7.69 1cbnA1 THR 21 HA -0.06 -0.09 0.40 -0.75 4.39 3.88 1cbnA1 THR 21 HB -0.14 0.03 -0.16 -0.04 4.32 4.01 1cbnA1 THR 21 HG23 -0.09 -0.00 0.09 -0.04 1.22 1.17 1cbnA1 SER 22 H -0.03 -0.90 0.51 -0.55 8.46 7.49 1cbnA1 SER 22 HA -0.01 0.70 0.69 -0.75 4.49 5.11 1cbnA1 SER 22 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 1cbnA1 SER 22 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 1cbnA1 SER 22 HB3 -0.01 0.00 -0.50 -0.04 3.93 3.39 1cbnA1 SER 22 HB3 -0.01 0.00 -0.50 -0.04 3.93 3.39 1cbnA1 PRO 22 HA -0.01 0.69 0.69 -0.51 4.44 5.29 1cbnA1 PRO 22 HB2 -0.00 -0.04 -0.38 -0.04 2.28 1.83 1cbnA1 PRO 22 HB3 0.00 0.16 0.06 -0.04 2.02 2.21 1cbnA1 PRO 22 HG2 -0.01 0.13 0.01 -0.04 2.03 2.11 1cbnA1 PRO 22 HG3 -0.01 0.22 0.13 -0.04 2.03 2.32 1cbnA1 PRO 22 HD2 -0.04 0.47 0.23 -0.04 3.68 4.30 1cbnA1 PRO 22 HD3 -0.03 0.81 0.32 -0.04 3.65 4.70 1cbnA1 GLU 23 H 0.03 0.55 0.29 -0.55 8.60 8.92 1cbnA1 GLU 23 HA 0.07 0.25 0.35 -0.75 4.29 4.21 1cbnA1 GLU 23 HB2 0.09 -0.04 0.11 -0.04 2.09 2.21 1cbnA1 GLU 23 HB3 0.22 0.10 -0.06 -0.04 1.99 2.21 1cbnA1 GLU 23 HG2 0.25 0.00 0.01 -0.04 2.34 2.56 1cbnA1 GLU 23 HG3 0.09 0.00 0.09 -0.04 2.34 2.47 1cbnA1 ALA 24 H 0.05 0.01 -0.17 -0.55 8.40 7.74 1cbnA1 ALA 24 HA 0.07 0.11 0.29 -0.75 4.34 4.05 1cbnA1 ALA 24 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1cbnA1 ILE 25 H 0.03 nan -0.10 -0.55 nan nan 1cbnA1 ILE 25 HA 0.04 0.62 0.18 -0.75 4.18 4.28 1cbnA1 ILE 25 HB -0.02 0.27 -0.04 -0.04 1.89 2.07 1cbnA1 ILE 25 HG12 0.01 0.00 -0.14 -0.04 1.49 1.31 1cbnA1 ILE 25 HG12 0.01 0.00 -0.14 -0.04 1.49 1.31 1cbnA1 ILE 25 HG13 0.01 0.00 -0.13 -0.04 1.21 1.05 1cbnA1 ILE 25 HG13 0.01 0.00 -0.13 -0.04 1.21 1.05 1cbnA1 ILE 25 HG23 -0.03 0.07 -0.25 -0.04 0.93 0.67 1cbnA1 ILE 25 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.71 1cbnA1 ILE 25 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.71 1cbnA1 LEU 25 H 0.03 nan 0.11 -0.55 nan nan 1cbnA1 LEU 25 HA 0.04 0.62 0.18 -0.75 4.35 4.45 1cbnA1 LEU 25 HB2 -0.02 0.24 -0.05 -0.04 1.64 1.78 1cbnA1 LEU 25 HB3 -0.02 0.17 -0.35 -0.04 1.64 1.40 1cbnA1 LEU 25 HG 0.01 -0.07 -0.12 -0.04 1.64 1.41 1cbnA1 LEU 25 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1cbnA1 LEU 25 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 1cbnA1 CYS 26 H 0.02 1.24 0.17 -0.55 8.50 9.38 1cbnA1 CYS 26 HA 0.13 0.14 0.52 -0.75 4.58 4.61 1cbnA1 CYS 26 HB2 -0.25 0.06 0.01 -0.04 2.97 2.75 1cbnA1 CYS 26 HB3 -0.37 -0.05 0.01 -0.04 2.97 2.52 1cbnA1 ALA 27 H 0.20 0.43 -0.71 -0.55 8.40 7.77 1cbnA1 ALA 27 HA 0.23 -0.09 0.32 -0.75 4.34 4.05 1cbnA1 ALA 27 HB3 0.11 0.08 -0.08 -0.04 1.41 1.48 1cbnA1 THR 28 H 0.11 0.42 -0.13 -0.55 8.28 8.13 1cbnA1 THR 28 HA 0.07 0.02 0.46 -0.75 4.39 4.18 1cbnA1 THR 28 HB 0.06 -0.05 0.08 -0.04 4.32 4.37 1cbnA1 THR 28 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 1cbnA1 TYR 29 H 0.21 0.74 -0.35 -0.55 8.29 8.34 1cbnA1 TYR 29 HA 0.03 -0.04 0.49 -0.75 4.56 4.28 1cbnA1 TYR 29 HB2 0.02 0.00 0.15 -0.04 3.06 3.19 1cbnA1 TYR 29 HB2 0.02 0.00 0.15 -0.04 3.06 3.19 1cbnA1 TYR 29 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 1cbnA1 TYR 29 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 1cbnA1 TYR 29 HD2 0.01 0.00 0.02 -0.04 7.15 7.13 1cbnA1 TYR 29 HD2 0.01 0.00 0.02 -0.04 7.15 7.13 1cbnA1 TYR 29 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 1cbnA1 TYR 29 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 1cbnA1 THR 30 H 0.12 0.42 -0.21 -0.55 8.28 8.06 1cbnA1 THR 30 HA -0.24 0.08 0.70 -0.75 4.39 4.18 1cbnA1 THR 30 HB 0.03 -0.13 0.12 -0.04 4.32 4.31 1cbnA1 THR 30 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 1cbnA1 GLY 31 H 0.06 0.65 0.11 -0.55 8.43 8.70 1cbnA1 GLY 31 HA2 0.07 0.03 0.37 -0.51 4.01 3.96 1cbnA1 GLY 31 HA3 0.05 0.02 0.73 -0.51 4.01 4.30 1cbnA1 CYS 32 H 0.09 0.05 -0.11 -0.55 8.50 7.98 1cbnA1 CYS 32 HA 0.08 0.09 0.76 -0.75 4.58 4.76 1cbnA1 CYS 32 HB2 -0.01 -0.01 -0.05 -0.04 2.97 2.87 1cbnA1 CYS 32 HB3 -0.27 0.07 -0.02 -0.04 2.97 2.72 1cbnA1 ILE 33 H -0.12 0.66 0.39 -0.55 8.25 8.63 1cbnA1 ILE 33 HA -0.07 0.11 0.82 -0.75 4.18 4.27 1cbnA1 ILE 33 HB -0.22 -0.00 0.02 -0.04 1.89 1.64 1cbnA1 ILE 33 HG12 -0.46 0.11 0.01 -0.04 1.49 1.11 1cbnA1 ILE 33 HG13 -0.24 -0.02 -0.27 -0.04 1.21 0.64 1cbnA1 ILE 33 HG23 -0.35 0.01 -0.26 -0.04 0.93 0.29 1cbnA1 ILE 33 HD13 -0.70 -0.01 -0.12 -0.04 0.88 0.00 1cbnA1 ILE 34 H -0.07 0.19 0.17 -0.55 8.25 8.00 1cbnA1 ILE 34 HA -0.05 0.42 0.98 -0.75 4.18 4.77 1cbnA1 ILE 34 HB -0.01 -0.10 0.07 -0.04 1.89 1.81 1cbnA1 ILE 34 HG12 0.04 0.00 -0.17 -0.04 1.49 1.32 1cbnA1 ILE 34 HG13 0.03 -0.07 -0.27 -0.04 1.21 0.86 1cbnA1 ILE 34 HG23 -0.00 0.03 -0.16 -0.04 0.93 0.76 1cbnA1 ILE 34 HD13 0.07 0.00 -0.18 -0.04 0.88 0.73 1cbnA1 ILE 34 HD13 0.07 0.00 -0.18 -0.04 0.88 0.73 1cbnA1 ILE 35 H -0.05 1.05 0.31 -0.55 8.25 9.00 1cbnA1 ILE 35 HA -0.05 0.07 0.88 -0.75 4.18 4.32 1cbnA1 ILE 35 HB -0.04 -0.16 0.02 -0.04 1.89 1.67 1cbnA1 ILE 35 HG12 -0.06 0.05 -0.23 -0.04 1.49 1.21 1cbnA1 ILE 35 HG13 -0.03 0.37 -0.34 -0.04 1.21 1.17 1cbnA1 ILE 35 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.53 1cbnA1 ILE 35 HD13 -0.04 -0.09 -0.42 -0.04 0.88 0.29 1cbnA1 PRO 36 HA -0.01 0.20 0.57 -0.51 4.44 4.68 1cbnA1 PRO 36 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.20 1cbnA1 PRO 36 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1cbnA1 PRO 36 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.02 1cbnA1 PRO 36 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 1cbnA1 PRO 36 HD2 -0.03 0.05 0.23 -0.04 3.68 3.88 1cbnA1 PRO 36 HD3 -0.03 0.15 0.17 -0.04 3.65 3.91 1cbnA1 GLY 37 H -0.02 -0.02 -0.14 -0.55 8.43 7.71 1cbnA1 GLY 37 HA2 -0.01 0.11 0.59 -0.51 4.01 4.19 1cbnA1 GLY 37 HA3 -0.01 -0.10 0.31 -0.51 4.01 3.70 1cbnA1 ALA 38 H -0.01 0.01 0.12 -0.55 8.40 7.97 1cbnA1 ALA 38 HA -0.01 0.34 0.73 -0.75 4.34 4.65 1cbnA1 ALA 38 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1cbnA1 THR 39 H -0.01 -0.01 -0.03 -0.55 8.28 7.68 1cbnA1 THR 39 HA -0.00 0.17 0.67 -0.75 4.39 4.47 1cbnA1 THR 39 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 1cbnA1 THR 39 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1cbnA1 CYS 40 H -0.00 0.19 0.07 -0.55 8.50 8.22 1cbnA1 CYS 40 HA -0.01 0.08 0.35 -0.75 4.58 4.25 1cbnA1 CYS 40 HB2 0.01 -0.07 0.05 -0.04 2.97 2.92 1cbnA1 CYS 40 HB3 0.04 0.30 0.01 -0.04 2.97 3.27 1cbnA1 PRO 41 HA 0.03 0.12 0.35 -0.51 4.44 4.44 1cbnA1 PRO 41 HB2 0.07 -0.08 0.03 -0.04 2.28 2.27 1cbnA1 PRO 41 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 1cbnA1 PRO 41 HG2 0.23 -0.11 -0.08 -0.04 2.03 2.03 1cbnA1 PRO 41 HG3 0.06 0.08 -0.01 -0.04 2.03 2.12 1cbnA1 PRO 41 HD2 0.03 0.16 0.12 -0.04 3.68 3.95 1cbnA1 PRO 41 HD3 -0.01 0.22 0.17 -0.04 3.65 3.99 1cbnA1 GLY 42 H 0.03 0.16 0.11 -0.55 8.43 8.18 1cbnA1 GLY 42 HA2 0.01 0.15 0.22 -0.51 4.01 3.87 1cbnA1 GLY 42 HA3 0.01 0.04 0.29 -0.51 4.01 3.83 1cbnA1 ASP 43 H 0.05 0.04 -0.40 -0.55 8.40 7.54 1cbnA1 ASP 43 HA -0.10 0.21 0.84 -0.75 4.63 4.83 1cbnA1 ASP 43 HB2 -0.18 0.04 0.12 -0.04 2.71 2.65 1cbnA1 ASP 43 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.62 1cbnA1 TYR 44 H 0.09 0.42 -0.54 -0.55 8.29 7.70 1cbnA1 TYR 44 HA -0.03 0.13 0.36 -0.75 4.56 4.27 1cbnA1 TYR 44 HB2 -0.03 -0.02 -0.04 -0.04 3.06 2.94 1cbnA1 TYR 44 HB3 -0.04 -0.06 -0.21 -0.04 2.98 2.62 1cbnA1 TYR 44 HD2 -0.03 -0.12 -0.29 -0.04 7.15 6.67 1cbnA1 TYR 44 HE2 -0.02 0.15 -0.02 -0.04 6.85 6.92 1cbnA1 ALA 45 H -0.03 0.15 -0.30 -0.55 8.40 7.68 1cbnA1 ALA 45 HA 0.02 0.15 0.20 -0.75 4.34 3.95 1cbnA1 ALA 45 HB3 -0.01 -0.00 0.00 -0.04 1.41 1.36 1cbnA1 ASN 46 H -0.00 0.41 -0.31 -0.55 8.53 8.08 1cbnA1 ASN 46 HA -0.01 0.22 0.56 -0.75 4.76 4.78 1cbnA1 ASN 46 HB2 -0.02 0.03 -0.41 -0.04 2.88 2.44 1cbnA1 ASN 46 HB3 -0.01 -0.03 -0.23 -0.04 2.79 2.48 1cbnA1 ASN 46 HD21 -0.01 0.01 -0.15 -0.04 7.03 6.83 1cbnA1 ASN 46 HD22 -0.01 0.08 -0.12 -0.04 7.74 7.65