============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 14 1.000 38.472 11.198 24.690 -99.200 -91.000 HIS 16 0.900 45.236 5.592 22.907 -99.200 -91.000 TYR 30 0.840 38.486 19.592 28.301 -99.200 -91.000 TYR 45 0.840 31.310 29.765 29.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bmgA1 ARG -3 HA 0.00 -0.15 0.03 -0.75 4.34 3.46 2bmgA1 ARG -3 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2bmgA1 ARG -3 HB3 0.00 0.06 -0.14 -0.04 1.80 1.68 2bmgA1 ARG -3 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2bmgA1 ARG -3 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 2bmgA1 ARG -3 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2bmgA1 ARG -3 HD3 0.00 0.02 0.05 -0.04 3.22 3.26 2bmgA1 LYS -2 H 0.01 -0.06 -0.06 -0.55 8.42 7.75 2bmgA1 LYS -2 HA 0.00 0.29 0.84 -0.75 4.32 4.71 2bmgA1 LYS -2 HB2 0.00 0.09 0.00 -0.04 1.87 1.93 2bmgA1 LYS -2 HB3 0.01 -0.22 0.18 -0.04 1.79 1.72 2bmgA1 LYS -2 HG2 0.01 -0.11 -0.02 -0.04 1.46 1.29 2bmgA1 LYS -2 HG3 0.00 0.08 -0.16 -0.04 1.46 1.34 2bmgA1 LYS -2 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2bmgA1 LYS -2 HD3 0.00 0.07 -0.03 -0.04 1.68 1.68 2bmgA1 LYS -2 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2bmgA1 LYS -2 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 2bmgA1 LEU -1 H 0.01 0.04 0.06 -0.55 8.37 7.93 2bmgA1 LEU -1 HA 0.01 0.32 0.65 -0.75 4.35 4.57 2bmgA1 LEU -1 HB2 0.01 -0.09 0.16 -0.04 1.64 1.68 2bmgA1 LEU -1 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2bmgA1 LEU -1 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 2bmgA1 LEU -1 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 2bmgA1 LEU -1 HD23 0.01 0.05 -0.11 -0.04 0.89 0.79 2bmgA1 CYS 1 H 0.02 0.14 0.00 -0.55 8.50 8.12 2bmgA1 CYS 1 HA 0.01 0.16 0.12 -0.75 4.58 4.11 2bmgA1 CYS 1 HB2 0.03 -0.05 -0.07 -0.04 2.97 2.84 2bmgA1 CYS 1 HB3 0.02 0.11 -0.11 -0.04 2.97 2.95 2bmgA1 SER 2 H 0.01 -0.09 -0.71 -0.55 8.46 7.12 2bmgA1 SER 2 HA 0.01 0.15 0.42 -0.75 4.49 4.32 2bmgA1 SER 2 HB2 0.01 -0.25 -0.09 -0.04 3.95 3.58 2bmgA1 SER 2 HB3 0.01 0.12 0.04 -0.04 3.93 4.06 2bmgA1 LEU 3 H 0.00 0.66 -0.69 -0.55 8.37 7.80 2bmgA1 LEU 3 HA 0.00 0.12 0.69 -0.75 4.35 4.41 2bmgA1 LEU 3 HB2 0.00 0.03 -0.41 -0.04 1.64 1.23 2bmgA1 LEU 3 HB3 0.00 0.18 0.10 -0.04 1.64 1.88 2bmgA1 LEU 3 HG -0.00 -0.08 -0.19 -0.04 1.64 1.33 2bmgA1 LEU 3 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2bmgA1 LEU 3 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2bmgA1 ASP 4 H 0.00 0.24 0.01 -0.55 8.40 8.10 2bmgA1 ASP 4 HA -0.00 0.06 0.27 -0.75 4.63 4.20 2bmgA1 ASP 4 HB2 -0.00 0.00 -0.04 -0.04 2.71 2.63 2bmgA1 ASP 4 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 2bmgA1 ASN 5 H 0.00 0.16 -0.40 -0.55 8.53 7.75 2bmgA1 ASN 5 HA 0.01 0.18 0.28 -0.75 4.76 4.47 2bmgA1 ASN 5 HB2 -0.00 -0.07 -0.18 -0.04 2.88 2.59 2bmgA1 ASN 5 HB3 -0.01 0.17 -0.08 -0.04 2.79 2.83 2bmgA1 ASN 5 HD21 -0.02 0.58 -0.05 -0.04 7.03 7.51 2bmgA1 ASN 5 HD22 -0.03 0.25 -0.08 -0.04 7.74 7.84 2bmgA1 GLY 6 H -0.00 0.52 -0.55 -0.55 8.43 7.85 2bmgA1 GLY 6 HA2 -0.00 0.09 0.16 -0.51 4.01 3.74 2bmgA1 GLY 6 HA3 -0.01 -0.13 0.21 -0.51 4.01 3.57 2bmgA1 ASP 7 H -0.01 0.67 -0.38 -0.55 8.40 8.12 2bmgA1 ASP 7 HA -0.02 0.03 0.24 -0.75 4.63 4.13 2bmgA1 ASP 7 HB2 -0.01 -0.06 -0.27 -0.04 2.71 2.32 2bmgA1 ASP 7 HB3 -0.02 0.14 0.11 -0.04 2.70 2.89 2bmgA1 CYS 8 H -0.03 0.44 -0.32 -0.55 8.50 8.05 2bmgA1 CYS 8 HA -0.04 0.05 0.66 -0.75 4.58 4.49 2bmgA1 CYS 8 HB2 -0.04 0.16 -0.04 -0.04 2.97 3.01 2bmgA1 CYS 8 HB3 -0.06 -0.14 -0.03 -0.04 2.97 2.70 2bmgA1 ASP 9 H -0.08 0.51 0.18 -0.55 8.40 8.46 2bmgA1 ASP 9 HA -0.07 0.07 0.44 -0.75 4.63 4.31 2bmgA1 ASP 9 HB2 -0.11 0.17 0.20 -0.04 2.71 2.93 2bmgA1 ASP 9 HB3 -0.16 -0.02 -0.01 -0.04 2.70 2.46 2bmgA1 GLN 10 H -0.16 0.09 -0.15 -0.55 8.47 7.71 2bmgA1 GLN 10 HA -0.18 0.21 0.80 -0.75 4.36 4.43 2bmgA1 GLN 10 HB2 -0.54 0.17 0.23 -0.04 2.15 1.97 2bmgA1 GLN 10 HB3 -0.80 -0.09 0.19 -0.04 2.02 1.27 2bmgA1 GLN 10 HG2 -0.34 0.13 -0.11 -0.04 2.40 2.04 2bmgA1 GLN 10 HG3 -0.34 -0.10 -0.52 -0.04 2.39 1.39 2bmgA1 GLN 10 HE21 -1.69 -0.00 -0.09 -0.04 6.97 5.15 2bmgA1 GLN 10 HE22 -0.63 0.08 -0.08 -0.04 7.69 7.02 2bmgA1 PHE 11 H -0.77 0.09 0.14 -0.55 8.34 7.25 2bmgA1 PHE 11 HA -0.02 0.00 0.36 -0.75 4.62 4.21 2bmgA1 PHE 11 HB2 -0.04 -0.04 -0.01 -0.04 3.15 3.02 2bmgA1 PHE 11 HB3 0.01 0.02 -0.03 -0.04 3.06 3.01 2bmgA1 PHE 11 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.04 2bmgA1 PHE 11 HE2 -0.01 0.05 -0.23 -0.04 7.38 7.16 2bmgA1 PHE 11 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.21 2bmgA1 CYS 12 H 0.13 0.18 0.23 -0.55 8.50 8.48 2bmgA1 CYS 12 HA -0.05 0.23 0.90 -0.75 4.58 4.90 2bmgA1 CYS 12 HB2 0.00 0.26 -0.07 -0.04 2.97 3.12 2bmgA1 CYS 12 HB3 0.03 -0.09 0.05 -0.04 2.97 2.91 2bmgA1 HIS 13 H -0.16 0.48 0.23 -0.55 8.41 8.41 2bmgA1 HIS 13 HA 0.01 0.03 0.58 -0.75 4.63 4.50 2bmgA1 HIS 13 HB2 0.00 -0.02 0.06 -0.04 3.26 3.26 2bmgA1 HIS 13 HB3 0.01 0.07 -0.18 -0.04 3.20 3.05 2bmgA1 HIS 13 HD2 0.01 -0.08 -0.53 -0.04 6.97 6.33 2bmgA1 HIS 13 HE1 0.02 -0.02 -0.12 -0.04 7.75 7.60 2bmgA1 GLU 14 H 0.12 0.14 0.11 -0.55 8.60 8.42 2bmgA1 GLU 14 HA 0.08 0.39 0.79 -0.75 4.29 4.81 2bmgA1 GLU 14 HB2 0.04 0.02 0.16 -0.04 2.09 2.27 2bmgA1 GLU 14 HB3 0.04 -0.08 -0.08 -0.04 1.99 1.83 2bmgA1 GLU 14 HG2 0.03 -0.00 -0.12 -0.04 2.34 2.21 2bmgA1 GLU 14 HG3 0.05 -0.03 -0.15 -0.04 2.34 2.16 2bmgA1 GLU 15 H 0.11 0.64 0.14 -0.55 8.60 8.94 2bmgA1 GLU 15 HA 0.04 0.08 0.87 -0.75 4.29 4.52 2bmgA1 GLU 15 HB2 0.11 0.08 0.13 -0.04 2.09 2.36 2bmgA1 GLU 15 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 2bmgA1 GLU 15 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2bmgA1 GLU 15 HG3 0.25 -0.01 -0.21 -0.04 2.34 2.33 2bmgA1 GLN 16 H 0.02 0.13 -0.04 -0.55 8.47 8.03 2bmgA1 GLN 16 HA 0.01 -0.03 0.33 -0.75 4.36 3.92 2bmgA1 GLN 16 HB2 0.02 0.24 0.35 -0.04 2.15 2.72 2bmgA1 GLN 16 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 2bmgA1 GLN 16 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.26 2bmgA1 GLN 16 HG3 0.02 -0.15 -0.67 -0.04 2.39 1.54 2bmgA1 GLN 16 HE21 0.01 0.00 -0.04 -0.04 6.97 6.91 2bmgA1 GLN 16 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.56 2bmgA1 ASN 17 H 0.01 0.06 0.01 -0.55 8.53 8.07 2bmgA1 ASN 17 HA 0.01 -0.08 0.25 -0.75 4.76 4.19 2bmgA1 ASN 17 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 2bmgA1 ASN 17 HB3 0.01 0.09 0.03 -0.04 2.79 2.87 2bmgA1 ASN 17 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2bmgA1 ASN 17 HD22 0.01 0.09 0.05 -0.04 7.74 7.85 2bmgA1 SER 18 H 0.03 -0.04 -0.44 -0.55 8.46 7.46 2bmgA1 SER 18 HA 0.01 -0.04 0.47 -0.75 4.49 4.18 2bmgA1 SER 18 HB2 0.01 0.19 -0.04 -0.04 3.95 4.07 2bmgA1 SER 18 HB3 0.02 0.18 -0.01 -0.04 3.93 4.08 2bmgA1 VAL 19 H 0.01 0.15 0.12 -0.55 8.24 7.97 2bmgA1 VAL 19 HA 0.01 -0.02 0.48 -0.75 4.13 3.84 2bmgA1 VAL 19 HB -0.01 0.06 0.09 -0.04 2.12 2.22 2bmgA1 VAL 19 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.80 2bmgA1 VAL 19 HG23 -0.00 -0.03 -0.04 -0.04 0.95 0.84 2bmgA1 VAL 20 H -0.08 0.30 0.26 -0.55 8.24 8.18 2bmgA1 VAL 20 HA -0.06 0.16 0.88 -0.75 4.13 4.36 2bmgA1 VAL 20 HB -0.20 0.00 0.19 -0.04 2.12 2.07 2bmgA1 VAL 20 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 2bmgA1 VAL 20 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.83 2bmgA1 CYS 21 H -0.08 0.22 0.16 -0.55 8.50 8.26 2bmgA1 CYS 21 HA -0.12 0.22 0.91 -0.75 4.58 4.84 2bmgA1 CYS 21 HB2 -0.05 0.30 0.23 -0.04 2.97 3.41 2bmgA1 CYS 21 HB3 -0.07 -0.05 0.17 -0.04 2.97 2.98 2bmgA1 SER 22 H -0.03 0.55 0.26 -0.55 8.46 8.70 2bmgA1 SER 22 HA 0.01 0.11 0.63 -0.75 4.49 4.49 2bmgA1 SER 22 HB2 0.18 -0.02 0.05 -0.04 3.95 4.12 2bmgA1 SER 22 HB3 0.07 0.10 -0.17 -0.04 3.93 3.89 2bmgA1 CYS 23 H 0.05 0.20 0.11 -0.55 8.50 8.31 2bmgA1 CYS 23 HA -0.48 0.14 1.04 -0.75 4.58 4.52 2bmgA1 CYS 23 HB2 0.00 0.06 -0.23 -0.04 2.97 2.76 2bmgA1 CYS 23 HB3 -0.20 0.00 -0.08 -0.04 2.97 2.66 2bmgA1 ALA 24 H -0.48 0.10 0.08 -0.55 8.40 7.55 2bmgA1 ALA 24 HA 0.36 0.07 0.42 -0.75 4.34 4.43 2bmgA1 ALA 24 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2bmgA1 ARG 25 H 0.17 0.09 0.16 -0.55 8.46 8.33 2bmgA1 ARG 25 HA 0.11 0.08 0.46 -0.75 4.34 4.24 2bmgA1 ARG 25 HB2 0.10 -0.02 0.20 -0.04 1.90 2.14 2bmgA1 ARG 25 HB3 0.09 0.01 0.08 -0.04 1.80 1.93 2bmgA1 ARG 25 HG2 0.05 0.01 0.02 -0.04 1.67 1.71 2bmgA1 ARG 25 HG3 0.07 0.03 0.09 -0.04 1.67 1.81 2bmgA1 ARG 25 HD2 0.05 -0.00 0.02 -0.04 3.22 3.25 2bmgA1 ARG 25 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 2bmgA1 GLY 26 H 0.08 0.21 0.22 -0.55 8.43 8.39 2bmgA1 GLY 26 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2bmgA1 GLY 26 HA3 -0.04 0.13 0.89 -0.51 4.01 4.48 2bmgA1 TYR 27 H 0.23 0.44 -0.00 -0.55 8.29 8.40 2bmgA1 TYR 27 HA -0.02 0.28 0.91 -0.75 4.56 4.98 2bmgA1 TYR 27 HB2 -0.05 -0.00 -0.16 -0.04 3.06 2.81 2bmgA1 TYR 27 HB3 -0.04 -0.06 -0.20 -0.04 2.98 2.64 2bmgA1 TYR 27 HD2 -0.03 0.05 -0.59 -0.04 7.15 6.54 2bmgA1 TYR 27 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.72 2bmgA1 THR 28 H 0.12 0.56 0.20 -0.55 8.28 8.61 2bmgA1 THR 28 HA 0.05 0.13 0.85 -0.75 4.39 4.66 2bmgA1 THR 28 HB 0.02 0.05 0.01 -0.04 4.32 4.36 2bmgA1 THR 28 HG23 0.02 -0.00 -0.20 -0.04 1.22 1.00 2bmgA1 LEU 29 H 0.03 0.12 0.10 -0.55 8.37 8.08 2bmgA1 LEU 29 HA -0.00 0.14 0.43 -0.75 4.35 4.16 2bmgA1 LEU 29 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 2bmgA1 LEU 29 HB3 0.01 0.01 0.08 -0.04 1.64 1.69 2bmgA1 LEU 29 HG -0.01 -0.01 -0.15 -0.04 1.64 1.42 2bmgA1 LEU 29 HD13 -0.03 0.08 -0.37 -0.04 0.93 0.56 2bmgA1 LEU 29 HD23 -0.01 0.06 0.03 -0.04 0.89 0.93 2bmgA1 ALA 30 H -0.01 0.50 0.15 -0.55 8.40 8.50 2bmgA1 ALA 30 HA 0.00 0.16 0.43 -0.75 4.34 4.18 2bmgA1 ALA 30 HB3 -0.00 -0.06 0.07 -0.04 1.41 1.38 2bmgA1 ASP 31 H -0.00 0.16 0.17 -0.55 8.40 8.17 2bmgA1 ASP 31 HA 0.00 0.19 0.45 -0.75 4.63 4.51 2bmgA1 ASP 31 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.74 2bmgA1 ASP 31 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 2bmgA1 ASN 32 H -0.01 -0.02 -0.18 -0.55 8.53 7.79 2bmgA1 ASN 32 HA -0.01 0.19 0.48 -0.75 4.76 4.68 2bmgA1 ASN 32 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 2bmgA1 ASN 32 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2bmgA1 ASN 32 HD21 -0.01 -0.02 0.04 -0.04 7.03 6.99 2bmgA1 ASN 32 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 2bmgA1 GLY 33 H -0.01 0.34 -0.79 -0.55 8.43 7.42 2bmgA1 GLY 33 HA2 -0.01 0.10 0.22 -0.51 4.01 3.81 2bmgA1 GLY 33 HA3 -0.01 0.12 0.37 -0.51 4.01 3.97 2bmgA1 LYS 34 H -0.02 -0.17 -0.53 -0.55 8.42 7.15 2bmgA1 LYS 34 HA -0.04 0.23 1.05 -0.75 4.32 4.81 2bmgA1 LYS 34 HB2 -0.02 -0.13 0.04 -0.04 1.87 1.71 2bmgA1 LYS 34 HB3 -0.03 0.24 0.09 -0.04 1.79 2.05 2bmgA1 LYS 34 HG2 -0.03 0.03 -0.18 -0.04 1.46 1.25 2bmgA1 LYS 34 HG3 -0.02 0.13 -0.18 -0.04 1.46 1.35 2bmgA1 LYS 34 HD2 -0.02 -0.11 0.01 -0.04 1.69 1.53 2bmgA1 LYS 34 HD3 -0.02 0.25 0.00 -0.04 1.68 1.87 2bmgA1 LYS 34 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2bmgA1 LYS 34 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2bmgA1 ALA 35 H -0.02 -0.08 0.07 -0.55 8.40 7.82 2bmgA1 ALA 35 HA -0.05 0.15 0.52 -0.75 4.34 4.21 2bmgA1 ALA 35 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2bmgA1 CYS 36 H -0.04 0.24 0.12 -0.55 8.50 8.27 2bmgA1 CYS 36 HA -0.01 0.20 0.82 -0.75 4.58 4.84 2bmgA1 CYS 36 HB2 -0.22 0.03 0.08 -0.04 2.97 2.81 2bmgA1 CYS 36 HB3 -0.20 0.00 -0.13 -0.04 2.97 2.60 2bmgA1 ILE 37 H 0.07 0.65 0.16 -0.55 8.25 8.58 2bmgA1 ILE 37 HA 0.07 0.17 0.79 -0.75 4.18 4.46 2bmgA1 ILE 37 HB 0.03 0.00 0.10 -0.04 1.89 1.98 2bmgA1 ILE 37 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 2bmgA1 ILE 37 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 2bmgA1 ILE 37 HG23 0.00 0.08 -0.03 -0.04 0.93 0.94 2bmgA1 ILE 37 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 2bmgA1 PRO 38 HA -0.57 0.05 0.48 -0.51 4.44 3.90 2bmgA1 PRO 38 HB2 -0.13 0.07 0.04 -0.04 2.28 2.21 2bmgA1 PRO 38 HB3 -0.30 0.02 0.13 -0.04 2.02 1.83 2bmgA1 PRO 38 HG2 -0.02 0.05 0.09 -0.04 2.03 2.10 2bmgA1 PRO 38 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 2bmgA1 PRO 38 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2bmgA1 PRO 38 HD3 0.09 0.25 0.36 -0.04 3.65 4.31 2bmgA1 THR 39 H -0.25 0.38 0.37 -0.55 8.28 8.23 2bmgA1 THR 39 HA -0.06 0.20 0.89 -0.75 4.39 4.66 2bmgA1 THR 39 HB -0.05 0.01 -0.11 -0.04 4.32 4.12 2bmgA1 THR 39 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 2bmgA1 GLY 40 H -0.15 0.09 0.07 -0.55 8.43 7.89 2bmgA1 GLY 40 HA2 -0.07 0.22 0.72 -0.51 4.01 4.37 2bmgA1 GLY 40 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 2bmgA1 PRO 41 HA -0.26 0.13 0.49 -0.51 4.44 4.29 2bmgA1 PRO 41 HB2 -0.23 0.02 -0.00 -0.04 2.28 2.02 2bmgA1 PRO 41 HB3 -0.31 0.04 0.09 -0.04 2.02 1.80 2bmgA1 PRO 41 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2bmgA1 PRO 41 HG3 -0.09 0.06 0.03 -0.04 2.03 1.99 2bmgA1 PRO 41 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2bmgA1 PRO 41 HD3 -0.05 0.15 0.21 -0.04 3.65 3.93 2bmgA1 TYR 42 H -0.01 0.03 -0.32 -0.55 8.29 7.43 2bmgA1 TYR 42 HA -0.03 0.29 0.85 -0.75 4.56 4.91 2bmgA1 TYR 42 HB2 -0.02 -0.08 0.06 -0.04 3.06 2.98 2bmgA1 TYR 42 HB3 -0.02 0.01 0.08 -0.04 2.98 3.02 2bmgA1 TYR 42 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 2bmgA1 TYR 42 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 2bmgA1 PRO 43 HA -0.15 -0.02 0.46 -0.51 4.44 4.22 2bmgA1 PRO 43 HB2 -0.55 0.11 -0.05 -0.04 2.28 1.75 2bmgA1 PRO 43 HB3 -0.52 -0.08 0.10 -0.04 2.02 1.48 2bmgA1 PRO 43 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 2bmgA1 PRO 43 HG3 -0.13 0.05 0.01 -0.04 2.03 1.92 2bmgA1 PRO 43 HD2 -0.09 0.23 -0.10 -0.04 3.68 3.67 2bmgA1 PRO 43 HD3 -0.16 0.27 -0.19 -0.04 3.65 3.53 2bmgA1 CYS 44 H 0.04 0.10 0.16 -0.55 8.50 8.25 2bmgA1 CYS 44 HA 0.08 0.06 0.40 -0.75 4.58 4.37 2bmgA1 CYS 44 HB2 0.10 -0.03 0.08 -0.04 2.97 3.08 2bmgA1 CYS 44 HB3 0.09 0.03 0.16 -0.04 2.97 3.21 2bmgA1 GLY 45 H 0.07 0.10 0.14 -0.55 8.43 8.20 2bmgA1 GLY 45 HA2 0.05 -0.03 0.31 -0.51 4.01 3.84 2bmgA1 GLY 45 HA3 0.07 0.07 0.37 -0.51 4.01 4.01 2bmgA1 LYS 46 H 0.09 0.33 -0.32 -0.55 8.42 7.96 2bmgA1 LYS 46 HA 0.05 0.13 0.96 -0.75 4.32 4.71 2bmgA1 LYS 46 HB2 0.07 0.11 -0.01 -0.04 1.87 1.99 2bmgA1 LYS 46 HB3 0.05 0.07 -0.06 -0.04 1.79 1.81 2bmgA1 LYS 46 HG2 0.16 0.05 -0.28 -0.04 1.46 1.36 2bmgA1 LYS 46 HG3 0.09 -0.03 -0.07 -0.04 1.46 1.41 2bmgA1 LYS 46 HD2 0.04 -0.01 0.02 -0.04 1.69 1.71 2bmgA1 LYS 46 HD3 0.05 0.05 0.03 -0.04 1.68 1.77 2bmgA1 LYS 46 HE2 0.09 0.01 -0.07 -0.04 2.99 2.98 2bmgA1 LYS 46 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 2bmgA1 GLN 47 H 0.04 0.12 0.10 -0.55 8.47 8.19 2bmgA1 GLN 47 HA 0.04 0.03 0.44 -0.75 4.36 4.11 2bmgA1 GLN 47 HB2 0.03 -0.00 0.05 -0.04 2.15 2.18 2bmgA1 GLN 47 HB3 0.03 0.02 -0.03 -0.04 2.02 1.99 2bmgA1 GLN 47 HG2 0.02 0.00 -0.01 -0.04 2.40 2.38 2bmgA1 GLN 47 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 2bmgA1 GLN 47 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2bmgA1 GLN 47 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2bmgA1 THR 48 H 0.06 0.10 0.14 -0.55 8.28 8.03 2bmgA1 THR 48 HA 0.09 0.19 0.73 -0.75 4.39 4.65 2bmgA1 THR 48 HB 0.25 0.04 0.03 -0.04 4.32 4.59 2bmgA1 THR 48 HG23 0.17 0.02 0.02 -0.04 1.22 1.39 2bmgA1 LEU 49 H 0.04 0.30 0.08 -0.55 8.37 8.24 2bmgA1 LEU 49 HA 0.03 0.12 1.04 -0.75 4.35 4.79 2bmgA1 LEU 49 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 2bmgA1 LEU 49 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2bmgA1 LEU 49 HG 0.02 0.05 -0.14 -0.04 1.64 1.52 2bmgA1 LEU 49 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.64 2bmgA1 LEU 49 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2bmgA1 GLU 50 H 0.03 0.11 -0.00 -0.55 8.60 8.19 2bmgA1 GLU 50 HA 0.02 0.04 0.17 -0.75 4.29 3.78 2bmgA1 GLU 50 HB2 0.01 0.06 -0.33 -0.04 2.09 1.80 2bmgA1 GLU 50 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2bmgA1 GLU 50 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.27 2bmgA1 GLU 50 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30