============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 8.733 0.367 -15.704 -99.200 -91.000 TRP 14 1.040 17.679 -2.765 -16.818 -99.200 -91.000 TRP6 14 1.020 18.998 -4.697 -17.015 -99.200 -91.000 HIS 32 0.900 9.394 1.459 -2.594 -99.200 -91.000 TRP 40 1.040 4.704 -4.120 -7.289 -99.200 -91.000 TRP6 40 1.020 2.395 -4.135 -6.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mynA13 ASP 1 HA 0.06 -0.27 0.31 -0.75 4.63 3.98 1mynA13 ASP 1 HB2 -0.06 0.00 -0.05 -0.04 2.71 2.57 1mynA13 ASP 1 HB3 0.10 0.20 0.17 -0.04 2.70 3.14 1mynA13 CYS 2 H 0.22 0.35 0.21 -0.55 8.50 8.73 1mynA13 CYS 2 HA 0.28 0.21 0.82 -0.75 4.58 5.13 1mynA13 CYS 2 HB2 0.04 0.02 0.08 -0.04 2.97 3.07 1mynA13 CYS 2 HB3 0.08 0.08 -0.04 -0.04 2.97 3.05 1mynA13 LEU 3 H -0.08 0.19 0.18 -0.55 8.37 8.11 1mynA13 LEU 3 HA -0.64 0.15 0.89 -0.75 4.35 4.00 1mynA13 LEU 3 HB2 -0.48 -0.01 0.09 -0.04 1.64 1.20 1mynA13 LEU 3 HB3 -0.36 0.05 -0.06 -0.04 1.64 1.22 1mynA13 LEU 3 HG -2.79 -0.02 -0.13 -0.04 1.64 -1.33 1mynA13 LEU 3 HD13 -0.54 0.00 -0.06 -0.04 0.93 0.30 1mynA13 LEU 3 HD23 -0.62 0.05 -0.03 -0.04 0.89 0.24 1mynA13 SER 4 H -0.23 0.58 0.23 -0.55 8.46 8.49 1mynA13 SER 4 HA -0.03 0.03 0.34 -0.75 4.49 4.07 1mynA13 SER 4 HB2 -0.08 0.17 0.14 -0.04 3.95 4.15 1mynA13 SER 4 HB3 0.08 -0.16 0.27 -0.04 3.93 4.08 1mynA13 GLY 5 H -0.04 0.41 0.41 -0.55 8.43 8.66 1mynA13 GLY 5 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 1mynA13 GLY 5 HA3 -0.02 0.01 0.32 -0.51 4.01 3.82 1mynA13 ARG 6 H 0.01 -0.12 -0.78 -0.55 8.46 7.01 1mynA13 ARG 6 HA -0.00 0.12 0.60 -0.75 4.34 4.31 1mynA13 ARG 6 HB2 0.03 -0.06 -0.03 -0.04 1.90 1.80 1mynA13 ARG 6 HB3 0.02 0.00 -0.01 -0.04 1.80 1.77 1mynA13 ARG 6 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 1mynA13 ARG 6 HG3 0.01 -0.07 -0.12 -0.04 1.67 1.45 1mynA13 ARG 6 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1mynA13 ARG 6 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1mynA13 TYR 7 H 0.10 0.25 0.07 -0.55 8.29 8.15 1mynA13 TYR 7 HA -0.02 0.08 0.70 -0.75 4.56 4.56 1mynA13 TYR 7 HB2 -0.02 -0.10 0.05 -0.04 3.06 2.95 1mynA13 TYR 7 HB3 -0.06 -0.02 0.10 -0.04 2.98 2.96 1mynA13 TYR 7 HD2 -0.02 -0.02 -0.33 -0.04 7.15 6.73 1mynA13 TYR 7 HE2 0.02 0.03 -0.28 -0.04 6.85 6.58 1mynA13 LYS 8 H -0.52 0.24 0.22 -0.55 8.42 7.80 1mynA13 LYS 8 HA 0.06 0.14 0.69 -0.75 4.32 4.45 1mynA13 LYS 8 HB2 -0.05 0.12 -0.46 -0.04 1.87 1.43 1mynA13 LYS 8 HB3 -0.09 -0.03 -0.06 -0.04 1.79 1.58 1mynA13 LYS 8 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.35 1mynA13 LYS 8 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1mynA13 LYS 8 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 1mynA13 LYS 8 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 1mynA13 LYS 8 HE2 -0.02 0.07 -0.10 -0.04 2.99 2.90 1mynA13 LYS 8 HE3 -0.03 0.05 -0.13 -0.04 2.99 2.84 1mynA13 GLY 9 H 0.03 0.09 0.11 -0.55 8.43 8.11 1mynA13 GLY 9 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 1mynA13 GLY 9 HA3 0.00 0.19 0.79 -0.51 4.01 4.48 1mynA13 PRO 10 HA 0.08 0.42 0.75 -0.51 4.44 5.18 1mynA13 PRO 10 HB2 0.10 -0.06 -0.08 -0.04 2.28 2.19 1mynA13 PRO 10 HB3 0.06 0.07 0.10 -0.04 2.02 2.22 1mynA13 PRO 10 HG2 0.10 0.00 0.08 -0.04 2.03 2.17 1mynA13 PRO 10 HG3 0.06 0.05 0.07 -0.04 2.03 2.18 1mynA13 PRO 10 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 1mynA13 PRO 10 HD3 0.05 0.10 0.17 -0.04 3.65 3.93 1mynA13 CYS 11 H 0.04 0.30 -0.16 -0.55 8.50 8.14 1mynA13 CYS 11 HA 0.12 0.11 0.74 -0.75 4.58 4.79 1mynA13 CYS 11 HB2 -0.14 0.07 -0.34 -0.04 2.97 2.51 1mynA13 CYS 11 HB3 -0.07 0.00 -0.24 -0.04 2.97 2.62 1mynA13 ALA 12 H -0.21 0.16 0.04 -0.55 8.40 7.84 1mynA13 ALA 12 HA -0.37 0.30 0.81 -0.75 4.34 4.33 1mynA13 ALA 12 HB3 -1.16 0.02 0.05 -0.04 1.41 0.28 1mynA13 VAL 13 H -0.71 0.24 0.14 -0.55 8.24 7.36 1mynA13 VAL 13 HA -0.22 0.09 0.37 -0.75 4.13 3.62 1mynA13 VAL 13 HB -0.10 0.06 0.11 -0.04 2.12 2.16 1mynA13 VAL 13 HG13 -0.20 0.02 0.10 -0.04 0.97 0.85 1mynA13 VAL 13 HG23 -0.26 0.02 -0.02 -0.04 0.95 0.64 1mynA13 TRP 14 H -1.18 0.01 -0.67 -0.55 7.97 5.59 1mynA13 TRP 14 HA 0.01 0.19 0.74 -0.75 4.62 4.82 1mynA13 TRP 14 HB2 0.02 0.06 0.12 -0.04 3.23 3.39 1mynA13 TRP 14 HB3 0.01 0.03 -0.01 -0.04 3.23 3.22 1mynA13 TRP 14 HD1 0.05 0.05 -0.46 -0.04 7.22 6.81 1mynA13 TRP 14 HE1 0.04 0.09 -0.05 -0.04 10.20 10.24 1mynA13 TRP 14 HE3 0.01 0.03 -0.04 -0.04 7.59 7.54 1mynA13 TRP 14 HZ2 0.02 0.06 -0.02 -0.04 7.44 7.46 1mynA13 TRP 14 HZ3 0.01 0.04 -0.00 -0.04 7.13 7.14 1mynA13 TRP 14 HH2 0.01 0.04 -0.00 -0.04 7.19 7.21 1mynA13 ASP 15 H -0.17 0.73 -0.07 -0.55 8.40 8.34 1mynA13 ASP 15 HA 0.24 0.23 0.88 -0.75 4.63 5.23 1mynA13 ASP 15 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1mynA13 ASP 15 HB3 0.19 0.05 0.07 -0.04 2.70 2.96 1mynA13 ASN 16 H -0.05 0.23 -0.05 -0.55 8.53 8.11 1mynA13 ASN 16 HA -0.10 0.06 0.42 -0.75 4.76 4.39 1mynA13 ASN 16 HB2 -0.07 0.09 -0.00 -0.04 2.88 2.85 1mynA13 ASN 16 HB3 -0.08 0.06 0.05 -0.04 2.79 2.77 1mynA13 ASN 16 HD21 -0.10 -0.04 0.00 -0.04 7.03 6.85 1mynA13 ASN 16 HD22 -0.04 0.39 0.14 -0.04 7.74 8.20 1mynA13 GLU 17 H 0.00 0.16 -0.14 -0.55 8.60 8.08 1mynA13 GLU 17 HA -0.01 0.09 0.38 -0.75 4.29 4.00 1mynA13 GLU 17 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1mynA13 GLU 17 HB3 0.05 0.03 -0.06 -0.04 1.99 1.97 1mynA13 GLU 17 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.22 1mynA13 GLU 17 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1mynA13 THR 18 H 0.07 0.06 -0.63 -0.55 8.28 7.23 1mynA13 THR 18 HA 0.09 0.04 0.34 -0.75 4.39 4.11 1mynA13 THR 18 HB 0.22 0.20 0.13 -0.04 4.32 4.83 1mynA13 THR 18 HG23 0.26 0.00 0.03 -0.04 1.22 1.47 1mynA13 CYS 19 H -0.06 0.44 -0.19 -0.55 8.50 8.13 1mynA13 CYS 19 HA -0.08 -0.04 0.43 -0.75 4.58 4.14 1mynA13 CYS 19 HB2 -0.19 0.06 0.18 -0.04 2.97 2.98 1mynA13 CYS 19 HB3 -0.08 0.11 0.09 -0.04 2.97 3.05 1mynA13 ARG 20 H -0.03 0.73 -0.00 -0.55 8.46 8.60 1mynA13 ARG 20 HA -0.01 -0.34 0.48 -0.75 4.34 3.72 1mynA13 ARG 20 HB2 -0.01 0.14 0.21 -0.04 1.90 2.20 1mynA13 ARG 20 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 1mynA13 ARG 20 HG2 -0.08 -0.04 0.13 -0.04 1.67 1.65 1mynA13 ARG 20 HG3 -0.05 -0.04 -0.02 -0.04 1.67 1.51 1mynA13 ARG 20 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 1mynA13 ARG 20 HD3 -0.03 0.05 0.06 -0.04 3.22 3.25 1mynA13 ARG 21 H 0.02 0.54 -0.35 -0.55 8.46 8.13 1mynA13 ARG 21 HA 0.02 0.10 0.67 -0.75 4.34 4.38 1mynA13 ARG 21 HB2 0.04 0.06 0.16 -0.04 1.90 2.12 1mynA13 ARG 21 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.77 1mynA13 ARG 21 HG2 0.03 -0.03 -0.00 -0.04 1.67 1.63 1mynA13 ARG 21 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 1mynA13 ARG 21 HD2 0.02 0.00 -0.15 -0.04 3.22 3.05 1mynA13 ARG 21 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.12 1mynA13 VAL 22 H 0.05 0.76 0.19 -0.55 8.24 8.70 1mynA13 VAL 22 HA 0.05 0.04 0.38 -0.75 4.13 3.84 1mynA13 VAL 22 HB 0.07 -0.02 0.14 -0.04 2.12 2.27 1mynA13 VAL 22 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 1mynA13 VAL 22 HG23 0.16 0.08 0.02 -0.04 0.95 1.16 1mynA13 CYS 23 H 0.03 0.75 -0.01 -0.55 8.50 8.73 1mynA13 CYS 23 HA 0.03 -0.00 0.26 -0.75 4.58 4.12 1mynA13 CYS 23 HB2 0.04 -0.03 -0.08 -0.04 2.97 2.87 1mynA13 CYS 23 HB3 0.04 0.05 -0.17 -0.04 2.97 2.84 1mynA13 LYS 24 H 0.03 0.22 -0.69 -0.55 8.42 7.43 1mynA13 LYS 24 HA 0.03 0.11 0.32 -0.75 4.32 4.02 1mynA13 LYS 24 HB2 0.02 0.18 0.19 -0.04 1.87 2.22 1mynA13 LYS 24 HB3 0.02 0.07 0.24 -0.04 1.79 2.07 1mynA13 LYS 24 HG2 0.02 -0.05 -0.13 -0.04 1.46 1.26 1mynA13 LYS 24 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 1mynA13 LYS 24 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 1mynA13 LYS 24 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1mynA13 LYS 24 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1mynA13 LYS 24 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 1mynA13 GLU 25 H 0.03 0.67 -0.10 -0.55 8.60 8.65 1mynA13 GLU 25 HA 0.02 -0.01 0.33 -0.75 4.29 3.88 1mynA13 GLU 25 HB2 0.03 0.11 0.28 -0.04 2.09 2.47 1mynA13 GLU 25 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 1mynA13 GLU 25 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1mynA13 GLU 25 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.22 1mynA13 GLU 26 H 0.03 0.53 -0.17 -0.55 8.60 8.43 1mynA13 GLU 26 HA 0.02 -0.03 0.36 -0.75 4.29 3.88 1mynA13 GLU 26 HB2 0.02 -0.02 0.06 -0.04 2.09 2.12 1mynA13 GLU 26 HB3 0.02 0.03 -0.14 -0.04 1.99 1.87 1mynA13 GLU 26 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.26 1mynA13 GLU 26 HG3 0.02 -0.09 -0.06 -0.04 2.34 2.16 1mynA13 GLY 27 H 0.02 0.19 -0.61 -0.55 8.43 7.49 1mynA13 GLY 27 HA2 0.02 0.13 0.32 -0.51 4.01 3.97 1mynA13 GLY 27 HA3 0.02 0.04 0.82 -0.51 4.01 4.38 1mynA13 ARG 28 H 0.03 0.43 0.16 -0.55 8.46 8.53 1mynA13 ARG 28 HA 0.03 0.19 0.76 -0.75 4.34 4.57 1mynA13 ARG 28 HB2 0.04 0.10 -0.04 -0.04 1.90 1.97 1mynA13 ARG 28 HB3 0.06 -0.11 0.07 -0.04 1.80 1.77 1mynA13 ARG 28 HG2 0.05 -0.21 -0.47 -0.04 1.67 1.00 1mynA13 ARG 28 HG3 0.04 0.03 -0.21 -0.04 1.67 1.48 1mynA13 ARG 28 HD2 0.03 0.21 -0.32 -0.04 3.22 3.10 1mynA13 ARG 28 HD3 0.03 -0.09 -0.54 -0.04 3.22 2.58 1mynA13 SER 29 H 0.05 0.65 0.31 -0.55 8.46 8.92 1mynA13 SER 29 HA 0.04 0.17 0.72 -0.75 4.49 4.67 1mynA13 SER 29 HB2 0.07 -0.02 0.02 -0.04 3.95 3.97 1mynA13 SER 29 HB3 0.04 0.00 0.05 -0.04 3.93 3.98 1mynA13 SER 30 H 0.14 0.13 0.18 -0.55 8.46 8.36 1mynA13 SER 30 HA 0.04 0.12 0.35 -0.75 4.49 4.25 1mynA13 SER 30 HB2 0.07 -0.07 -0.23 -0.04 3.95 3.68 1mynA13 SER 30 HB3 -0.13 0.07 -0.10 -0.04 3.93 3.73 1mynA13 GLY 31 H 0.00 0.16 -0.15 -0.55 8.43 7.89 1mynA13 GLY 31 HA2 0.13 0.24 0.79 -0.51 4.01 4.66 1mynA13 GLY 31 HA3 0.00 -0.13 0.17 -0.51 4.01 3.54 1mynA13 HIS 32 H 0.27 0.64 0.10 -0.55 8.41 8.87 1mynA13 HIS 32 HA 0.01 0.11 0.81 -0.75 4.63 4.82 1mynA13 HIS 32 HB2 0.07 -0.04 0.07 -0.04 3.26 3.32 1mynA13 HIS 32 HB3 0.01 0.06 0.06 -0.04 3.20 3.27 1mynA13 HIS 32 HD2 -0.02 0.00 -0.04 -0.04 6.97 6.87 1mynA13 HIS 32 HE1 0.01 -0.04 -0.11 -0.04 7.75 7.56 1mynA13 CYS 33 H -0.01 0.11 -0.06 -0.55 8.50 8.00 1mynA13 CYS 33 HA 0.11 0.03 0.59 -0.75 4.58 4.56 1mynA13 CYS 33 HB2 -0.05 -0.08 0.00 -0.04 2.97 2.80 1mynA13 CYS 33 HB3 -0.04 0.11 0.07 -0.04 2.97 3.07 1mynA13 SER 34 H 0.13 0.43 0.29 -0.55 8.46 8.77 1mynA13 SER 34 HA 0.06 0.29 0.85 -0.75 4.49 4.93 1mynA13 SER 34 HB2 0.19 0.12 -0.02 -0.04 3.95 4.20 1mynA13 SER 34 HB3 0.28 -0.04 -0.01 -0.04 3.93 4.12 1mynA13 PRO 35 HA -0.02 0.09 0.49 -0.51 4.44 4.49 1mynA13 PRO 35 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1mynA13 PRO 35 HB3 -0.02 0.04 0.13 -0.04 2.02 2.14 1mynA13 PRO 35 HG2 -0.01 0.05 0.08 -0.04 2.03 2.12 1mynA13 PRO 35 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1mynA13 PRO 35 HD2 0.01 0.10 0.23 -0.04 3.68 3.97 1mynA13 PRO 35 HD3 -0.00 0.23 0.18 -0.04 3.65 4.02 1mynA13 SER 36 H 0.05 0.07 -0.48 -0.55 8.46 7.55 1mynA13 SER 36 HA 0.02 0.17 0.54 -0.75 4.49 4.47 1mynA13 SER 36 HB2 0.04 -0.02 0.02 -0.04 3.95 3.95 1mynA13 SER 36 HB3 0.08 -0.00 0.05 -0.04 3.93 4.01 1mynA13 LEU 37 H 0.00 0.34 -1.02 -0.55 8.37 7.14 1mynA13 LEU 37 HA -0.02 0.36 0.42 -0.75 4.35 4.36 1mynA13 LEU 37 HB2 0.03 0.10 0.05 -0.04 1.64 1.77 1mynA13 LEU 37 HB3 0.02 -0.25 0.12 -0.04 1.64 1.48 1mynA13 LEU 37 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1mynA13 LEU 37 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.78 1mynA13 LEU 37 HD23 0.00 0.05 -0.02 -0.04 0.89 0.88 1mynA13 LYS 38 H 0.05 0.18 0.05 -0.55 8.42 8.15 1mynA13 LYS 38 HA -0.02 0.30 0.90 -0.75 4.32 4.75 1mynA13 LYS 38 HB2 0.09 0.18 -0.35 -0.04 1.87 1.76 1mynA13 LYS 38 HB3 0.21 -0.09 -0.09 -0.04 1.79 1.78 1mynA13 LYS 38 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.24 1mynA13 LYS 38 HG3 -0.26 -0.15 0.06 -0.04 1.46 1.07 1mynA13 LYS 38 HD2 -0.02 0.12 0.09 -0.04 1.69 1.84 1mynA13 LYS 38 HD3 0.03 0.08 -0.06 -0.04 1.68 1.69 1mynA13 LYS 38 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.85 1mynA13 LYS 38 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.82 1mynA13 CYS 39 H -0.24 0.24 0.04 -0.55 8.50 7.99 1mynA13 CYS 39 HA -0.18 0.08 0.73 -0.75 4.58 4.45 1mynA13 CYS 39 HB2 -0.74 0.07 -0.09 -0.04 2.97 2.16 1mynA13 CYS 39 HB3 -0.30 -0.01 0.18 -0.04 2.97 2.80 1mynA13 TRP 40 H 0.25 0.26 -0.14 -0.55 7.97 7.80 1mynA13 TRP 40 HA -0.01 0.18 0.89 -0.75 4.62 4.92 1mynA13 TRP 40 HB2 0.01 0.25 0.06 -0.04 3.23 3.51 1mynA13 TRP 40 HB3 -0.01 0.08 -0.02 -0.04 3.23 3.24 1mynA13 TRP 40 HD1 -0.02 -0.01 -0.20 -0.04 7.22 6.95 1mynA13 TRP 40 HE1 -0.01 -0.03 -0.13 -0.04 10.20 9.98 1mynA13 TRP 40 HE3 -0.01 0.17 -0.14 -0.04 7.59 7.56 1mynA13 TRP 40 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.31 1mynA13 TRP 40 HZ3 -0.01 0.06 -0.37 -0.04 7.13 6.77 1mynA13 TRP 40 HH2 -0.00 0.02 -0.09 -0.04 7.19 7.08 1mynA13 CYS 41 H 0.28 0.89 0.40 -0.55 8.50 9.51 1mynA13 CYS 41 HA 0.14 0.11 0.78 -0.75 4.58 4.85 1mynA13 CYS 41 HB2 0.04 -0.05 -0.16 -0.04 2.97 2.76 1mynA13 CYS 41 HB3 0.08 -0.01 -0.10 -0.04 2.97 2.90 1mynA13 GLU 42 H 0.14 0.35 0.16 -0.55 8.60 8.70 1mynA13 GLU 42 HA -0.00 0.11 0.94 -0.75 4.29 4.59 1mynA13 GLU 42 HB2 -0.36 0.05 -0.00 -0.04 2.09 1.73 1mynA13 GLU 42 HB3 0.03 -0.04 0.21 -0.04 1.99 2.15 1mynA13 GLU 42 HG2 -0.07 0.00 -0.15 -0.04 2.34 2.08 1mynA13 GLU 42 HG3 -0.16 0.00 0.07 -0.04 2.34 2.20 1mynA13 GLY 43 H 0.00 0.06 0.19 -0.55 8.43 8.14 1mynA13 GLY 43 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1mynA13 GLY 43 HA3 0.02 0.16 0.86 -0.51 4.01 4.54 1mynA13 CYS 44 H 0.02 -0.03 0.09 -0.55 8.50 8.03 1mynA13 CYS 44 HA 0.03 0.22 0.45 -0.75 4.58 4.52 1mynA13 CYS 44 HB2 0.07 -0.15 -0.13 -0.04 2.97 2.72 1mynA13 CYS 44 HB3 0.06 0.13 -0.15 -0.04 2.97 2.96