============================================================================= 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 8.569 0.376 -15.276 -99.200 -91.000 TRP 14 1.040 17.387 -3.266 -17.104 -99.200 -91.000 TRP6 14 1.020 18.329 -5.407 -17.259 -99.200 -91.000 HIS 32 0.900 7.647 -1.149 -3.877 -99.200 -91.000 TRP 40 1.040 4.736 -4.012 -7.144 -99.200 -91.000 TRP6 40 1.020 2.682 -4.162 -6.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mynA12 ASP 1 HA 0.20 -0.14 0.32 -0.75 4.63 4.25 1mynA12 ASP 1 HB2 0.29 -0.06 -0.07 -0.04 2.71 2.84 1mynA12 ASP 1 HB3 0.52 0.09 0.12 -0.04 2.70 3.39 1mynA12 CYS 2 H 0.28 0.43 0.29 -0.55 8.50 8.95 1mynA12 CYS 2 HA 0.07 0.16 0.71 -0.75 4.58 4.76 1mynA12 CYS 2 HB2 -0.04 0.03 0.11 -0.04 2.97 3.03 1mynA12 CYS 2 HB3 0.04 0.07 -0.09 -0.04 2.97 2.96 1mynA12 LEU 3 H -0.34 0.15 0.17 -0.55 8.37 7.80 1mynA12 LEU 3 HA -0.81 0.10 0.94 -0.75 4.35 3.83 1mynA12 LEU 3 HB2 -0.50 -0.03 0.09 -0.04 1.64 1.16 1mynA12 LEU 3 HB3 -0.47 0.14 0.05 -0.04 1.64 1.32 1mynA12 LEU 3 HG -2.26 -0.04 -0.09 -0.04 1.64 -0.79 1mynA12 LEU 3 HD13 -0.39 0.00 -0.02 -0.04 0.93 0.48 1mynA12 LEU 3 HD23 -1.23 0.00 -0.15 -0.04 0.89 -0.52 1mynA12 SER 4 H -0.27 0.65 0.32 -0.55 8.46 8.61 1mynA12 SER 4 HA -0.07 0.03 0.45 -0.75 4.49 4.15 1mynA12 SER 4 HB2 -0.08 0.14 0.10 -0.04 3.95 4.07 1mynA12 SER 4 HB3 0.06 -0.17 0.07 -0.04 3.93 3.85 1mynA12 GLY 5 H -0.03 0.13 0.17 -0.55 8.43 8.16 1mynA12 GLY 5 HA2 -0.05 0.16 0.46 -0.51 4.01 4.07 1mynA12 GLY 5 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 1mynA12 ARG 6 H 0.01 -0.10 -0.18 -0.55 8.46 7.64 1mynA12 ARG 6 HA -0.01 0.22 0.69 -0.75 4.34 4.49 1mynA12 ARG 6 HB2 0.02 -0.08 0.03 -0.04 1.90 1.84 1mynA12 ARG 6 HB3 -0.00 0.01 -0.08 -0.04 1.80 1.69 1mynA12 ARG 6 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 1mynA12 ARG 6 HG3 -0.01 0.05 -0.03 -0.04 1.67 1.65 1mynA12 ARG 6 HD2 -0.01 -0.01 -0.22 -0.04 3.22 2.94 1mynA12 ARG 6 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 1mynA12 TYR 7 H 0.10 -0.09 -0.15 -0.55 8.29 7.60 1mynA12 TYR 7 HA -0.02 0.04 0.39 -0.75 4.56 4.22 1mynA12 TYR 7 HB2 -0.03 -0.06 0.05 -0.04 3.06 2.98 1mynA12 TYR 7 HB3 -0.06 0.03 0.18 -0.04 2.98 3.09 1mynA12 TYR 7 HD2 -0.02 -0.00 -0.27 -0.04 7.15 6.82 1mynA12 TYR 7 HE2 0.02 0.06 -0.29 -0.04 6.85 6.60 1mynA12 LYS 8 H -0.13 0.24 0.19 -0.55 8.42 8.17 1mynA12 LYS 8 HA 0.06 0.20 0.82 -0.75 4.32 4.65 1mynA12 LYS 8 HB2 -0.04 -0.01 0.18 -0.04 1.87 1.96 1mynA12 LYS 8 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 1mynA12 LYS 8 HG2 0.01 -0.06 -1.05 -0.04 1.46 0.32 1mynA12 LYS 8 HG3 -0.02 0.08 -0.18 -0.04 1.46 1.30 1mynA12 LYS 8 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1mynA12 LYS 8 HD3 -0.02 0.06 -0.15 -0.04 1.68 1.53 1mynA12 LYS 8 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1mynA12 LYS 8 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 1mynA12 GLY 9 H 0.22 0.26 -0.10 -0.55 8.43 8.27 1mynA12 GLY 9 HA2 0.04 0.13 0.56 -0.51 4.01 4.23 1mynA12 GLY 9 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 1mynA12 PRO 10 HA 0.09 0.42 0.83 -0.51 4.44 5.27 1mynA12 PRO 10 HB2 0.12 -0.07 -0.08 -0.04 2.28 2.21 1mynA12 PRO 10 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 1mynA12 PRO 10 HG2 0.13 -0.01 0.07 -0.04 2.03 2.19 1mynA12 PRO 10 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 1mynA12 PRO 10 HD2 0.09 0.07 0.23 -0.04 3.68 4.04 1mynA12 PRO 10 HD3 0.07 0.16 0.16 -0.04 3.65 3.99 1mynA12 CYS 11 H 0.03 0.53 -0.03 -0.55 8.50 8.47 1mynA12 CYS 11 HA 0.09 0.10 0.71 -0.75 4.58 4.73 1mynA12 CYS 11 HB2 -0.26 0.05 -0.36 -0.04 2.97 2.36 1mynA12 CYS 11 HB3 -0.10 -0.05 -0.33 -0.04 2.97 2.45 1mynA12 ALA 12 H -0.33 0.15 0.03 -0.55 8.40 7.71 1mynA12 ALA 12 HA -0.42 0.30 0.85 -0.75 4.34 4.32 1mynA12 ALA 12 HB3 -1.48 0.02 0.03 -0.04 1.41 -0.06 1mynA12 VAL 13 H -0.68 0.25 0.15 -0.55 8.24 7.41 1mynA12 VAL 13 HA -0.19 0.08 0.38 -0.75 4.13 3.65 1mynA12 VAL 13 HB -0.05 0.06 0.12 -0.04 2.12 2.21 1mynA12 VAL 13 HG13 -0.15 0.02 0.10 -0.04 0.97 0.90 1mynA12 VAL 13 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 1mynA12 TRP 14 H -1.05 0.00 -0.68 -0.55 7.97 5.69 1mynA12 TRP 14 HA 0.03 0.20 0.70 -0.75 4.62 4.79 1mynA12 TRP 14 HB2 0.03 0.06 0.13 -0.04 3.23 3.40 1mynA12 TRP 14 HB3 0.02 0.03 -0.01 -0.04 3.23 3.22 1mynA12 TRP 14 HD1 0.05 0.04 -0.38 -0.04 7.22 6.89 1mynA12 TRP 14 HE1 0.04 0.09 -0.08 -0.04 10.20 10.21 1mynA12 TRP 14 HE3 0.02 0.02 -0.04 -0.04 7.59 7.55 1mynA12 TRP 14 HZ2 0.03 0.06 -0.04 -0.04 7.44 7.45 1mynA12 TRP 14 HZ3 0.01 0.04 0.00 -0.04 7.13 7.15 1mynA12 TRP 14 HH2 0.02 0.05 -0.00 -0.04 7.19 7.21 1mynA12 ASP 15 H -0.16 0.55 -0.17 -0.55 8.40 8.08 1mynA12 ASP 15 HA 0.21 0.19 0.81 -0.75 4.63 5.09 1mynA12 ASP 15 HB2 -0.05 -0.00 0.07 -0.04 2.71 2.69 1mynA12 ASP 15 HB3 0.22 0.02 -0.01 -0.04 2.70 2.89 1mynA12 ASN 16 H -0.06 0.25 0.00 -0.55 8.53 8.18 1mynA12 ASN 16 HA -0.04 0.04 0.28 -0.75 4.76 4.28 1mynA12 ASN 16 HB2 -0.00 0.08 0.00 -0.04 2.88 2.92 1mynA12 ASN 16 HB3 -0.04 0.03 0.10 -0.04 2.79 2.83 1mynA12 ASN 16 HD21 -0.06 -0.09 0.08 -0.04 7.03 6.92 1mynA12 ASN 16 HD22 0.00 0.36 0.17 -0.04 7.74 8.24 1mynA12 GLU 17 H 0.04 0.15 -0.23 -0.55 8.60 8.01 1mynA12 GLU 17 HA 0.04 0.07 0.38 -0.75 4.29 4.03 1mynA12 GLU 17 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 1mynA12 GLU 17 HB3 0.06 0.03 -0.04 -0.04 1.99 2.01 1mynA12 GLU 17 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 1mynA12 GLU 17 HG3 0.04 0.01 0.05 -0.04 2.34 2.40 1mynA12 THR 18 H 0.10 0.14 -0.37 -0.55 8.28 7.61 1mynA12 THR 18 HA 0.10 0.01 0.37 -0.75 4.39 4.12 1mynA12 THR 18 HB 0.32 0.12 0.14 -0.04 4.32 4.86 1mynA12 THR 18 HG23 0.16 -0.01 0.02 -0.04 1.22 1.35 1mynA12 CYS 19 H 0.06 0.49 -0.27 -0.55 8.50 8.23 1mynA12 CYS 19 HA 0.01 -0.07 0.33 -0.75 4.58 4.10 1mynA12 CYS 19 HB2 -0.10 0.04 0.03 -0.04 2.97 2.89 1mynA12 CYS 19 HB3 -0.03 0.12 -0.20 -0.04 2.97 2.82 1mynA12 ARG 20 H 0.03 0.49 -0.17 -0.55 8.46 8.26 1mynA12 ARG 20 HA 0.04 -0.36 0.65 -0.75 4.34 3.91 1mynA12 ARG 20 HB2 0.04 0.14 0.23 -0.04 1.90 2.27 1mynA12 ARG 20 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 1mynA12 ARG 20 HG2 0.03 0.12 0.15 -0.04 1.67 1.93 1mynA12 ARG 20 HG3 0.03 -0.10 0.04 -0.04 1.67 1.60 1mynA12 ARG 20 HD2 0.03 0.01 0.05 -0.04 3.22 3.26 1mynA12 ARG 20 HD3 0.03 -0.01 0.06 -0.04 3.22 3.26 1mynA12 ARG 21 H 0.05 0.56 -0.11 -0.55 8.46 8.41 1mynA12 ARG 21 HA 0.03 0.10 0.49 -0.75 4.34 4.21 1mynA12 ARG 21 HB2 0.06 0.08 0.23 -0.04 1.90 2.23 1mynA12 ARG 21 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.78 1mynA12 ARG 21 HG2 0.04 -0.00 -0.01 -0.04 1.67 1.66 1mynA12 ARG 21 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 1mynA12 ARG 21 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 1mynA12 ARG 21 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 1mynA12 VAL 22 H 0.08 0.70 0.12 -0.55 8.24 8.58 1mynA12 VAL 22 HA 0.05 0.04 0.34 -0.75 4.13 3.80 1mynA12 VAL 22 HB 0.12 0.03 0.07 -0.04 2.12 2.30 1mynA12 VAL 22 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.92 1mynA12 VAL 22 HG23 0.13 0.08 0.01 -0.04 0.95 1.13 1mynA12 CYS 23 H 0.04 0.66 -0.25 -0.55 8.50 8.41 1mynA12 CYS 23 HA 0.02 -0.03 0.42 -0.75 4.58 4.24 1mynA12 CYS 23 HB2 0.02 -0.04 -0.06 -0.04 2.97 2.85 1mynA12 CYS 23 HB3 0.03 0.13 -0.16 -0.04 2.97 2.93 1mynA12 LYS 24 H 0.03 0.34 -0.44 -0.55 8.42 7.80 1mynA12 LYS 24 HA 0.03 -0.00 0.25 -0.75 4.32 3.84 1mynA12 LYS 24 HB2 0.03 0.24 0.26 -0.04 1.87 2.37 1mynA12 LYS 24 HB3 0.03 -0.00 0.15 -0.04 1.79 1.92 1mynA12 LYS 24 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1mynA12 LYS 24 HG3 0.02 0.10 0.10 -0.04 1.46 1.64 1mynA12 LYS 24 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1mynA12 LYS 24 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.59 1mynA12 LYS 24 HE2 0.02 -0.06 0.00 -0.04 2.99 2.90 1mynA12 LYS 24 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1mynA12 GLU 25 H 0.03 0.37 -0.47 -0.55 8.60 7.98 1mynA12 GLU 25 HA 0.02 0.06 0.47 -0.75 4.29 4.08 1mynA12 GLU 25 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 1mynA12 GLU 25 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1mynA12 GLU 25 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 1mynA12 GLU 25 HG3 0.02 -0.09 -0.06 -0.04 2.34 2.17 1mynA12 GLU 26 H 0.02 0.52 0.04 -0.55 8.60 8.64 1mynA12 GLU 26 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1mynA12 GLU 26 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1mynA12 GLU 26 HB3 0.01 0.02 -0.11 -0.04 1.99 1.87 1mynA12 GLU 26 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1mynA12 GLU 26 HG3 0.00 -0.14 0.02 -0.04 2.34 2.17 1mynA12 GLY 27 H 0.02 0.26 -0.49 -0.55 8.43 7.67 1mynA12 GLY 27 HA2 0.02 0.15 0.12 -0.51 4.01 3.79 1mynA12 GLY 27 HA3 0.01 0.12 0.78 -0.51 4.01 4.41 1mynA12 ARG 28 H 0.02 0.37 -0.01 -0.55 8.46 8.29 1mynA12 ARG 28 HA 0.03 0.23 0.66 -0.75 4.34 4.50 1mynA12 ARG 28 HB2 0.04 0.04 0.02 -0.04 1.90 1.95 1mynA12 ARG 28 HB3 0.05 0.19 -0.07 -0.04 1.80 1.93 1mynA12 ARG 28 HG2 0.05 -0.11 -0.42 -0.04 1.67 1.15 1mynA12 ARG 28 HG3 0.04 -0.05 -0.67 -0.04 1.67 0.96 1mynA12 ARG 28 HD2 0.03 0.15 -0.37 -0.04 3.22 2.98 1mynA12 ARG 28 HD3 0.02 -0.03 -0.32 -0.04 3.22 2.85 1mynA12 SER 29 H 0.04 0.11 0.14 -0.55 8.46 8.20 1mynA12 SER 29 HA 0.03 0.15 0.73 -0.75 4.49 4.65 1mynA12 SER 29 HB2 0.04 0.11 0.04 -0.04 3.95 4.09 1mynA12 SER 29 HB3 0.03 -0.06 -0.02 -0.04 3.93 3.84 1mynA12 SER 30 H 0.06 0.47 0.37 -0.55 8.46 8.81 1mynA12 SER 30 HA 0.04 0.24 0.63 -0.75 4.49 4.65 1mynA12 SER 30 HB2 0.05 0.01 0.08 -0.04 3.95 4.04 1mynA12 SER 30 HB3 0.03 0.16 -0.03 -0.04 3.93 4.06 1mynA12 GLY 31 H 0.04 0.13 -0.07 -0.55 8.43 7.99 1mynA12 GLY 31 HA2 0.04 0.16 1.20 -0.51 4.01 4.90 1mynA12 GLY 31 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 1mynA12 HIS 32 H -0.20 0.65 0.28 -0.55 8.41 8.60 1mynA12 HIS 32 HA -0.01 0.12 0.89 -0.75 4.63 4.87 1mynA12 HIS 32 HB2 -0.05 0.07 0.03 -0.04 3.26 3.28 1mynA12 HIS 32 HB3 -0.02 0.01 -0.06 -0.04 3.20 3.08 1mynA12 HIS 32 HD2 -0.26 0.06 -0.16 -0.04 6.97 6.57 1mynA12 HIS 32 HE1 0.11 0.11 -0.25 -0.04 7.75 7.67 1mynA12 CYS 33 H 0.03 0.08 0.16 -0.55 8.50 8.22 1mynA12 CYS 33 HA -0.04 0.24 0.85 -0.75 4.58 4.87 1mynA12 CYS 33 HB2 -0.07 -0.12 0.00 -0.04 2.97 2.75 1mynA12 CYS 33 HB3 -0.05 -0.00 -0.04 -0.04 2.97 2.83 1mynA12 SER 34 H 0.02 0.48 0.34 -0.55 8.46 8.76 1mynA12 SER 34 HA -0.01 0.25 0.84 -0.75 4.49 4.81 1mynA12 SER 34 HB2 0.30 0.09 -0.09 -0.04 3.95 4.20 1mynA12 SER 34 HB3 0.16 -0.15 0.05 -0.04 3.93 3.95 1mynA12 PRO 35 HA -0.03 0.08 0.49 -0.51 4.44 4.46 1mynA12 PRO 35 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.28 1mynA12 PRO 35 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 1mynA12 PRO 35 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 1mynA12 PRO 35 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1mynA12 PRO 35 HD2 -0.04 0.10 0.24 -0.04 3.68 3.94 1mynA12 PRO 35 HD3 -0.04 0.21 0.19 -0.04 3.65 3.96 1mynA12 SER 36 H 0.03 0.05 -0.55 -0.55 8.46 7.45 1mynA12 SER 36 HA 0.02 0.20 0.68 -0.75 4.49 4.63 1mynA12 SER 36 HB2 0.08 -0.01 0.05 -0.04 3.95 4.03 1mynA12 SER 36 HB3 0.04 0.05 0.10 -0.04 3.93 4.08 1mynA12 LEU 37 H -0.01 0.29 -0.73 -0.55 8.37 7.38 1mynA12 LEU 37 HA -0.05 0.37 0.48 -0.75 4.35 4.40 1mynA12 LEU 37 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 1mynA12 LEU 37 HB3 0.00 -0.22 0.15 -0.04 1.64 1.53 1mynA12 LEU 37 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 1mynA12 LEU 37 HD13 -0.09 -0.00 0.02 -0.04 0.93 0.81 1mynA12 LEU 37 HD23 -0.00 0.04 -0.06 -0.04 0.89 0.83 1mynA12 LYS 38 H 0.03 0.12 -0.07 -0.55 8.42 7.95 1mynA12 LYS 38 HA -0.02 0.28 0.96 -0.75 4.32 4.79 1mynA12 LYS 38 HB2 0.07 0.22 -0.23 -0.04 1.87 1.89 1mynA12 LYS 38 HB3 0.21 -0.10 -0.09 -0.04 1.79 1.76 1mynA12 LYS 38 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.32 1mynA12 LYS 38 HG3 -0.19 -0.06 0.05 -0.04 1.46 1.21 1mynA12 LYS 38 HD2 -0.00 0.15 0.17 -0.04 1.69 1.96 1mynA12 LYS 38 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1mynA12 LYS 38 HE2 -0.13 -0.03 0.03 -0.04 2.99 2.81 1mynA12 LYS 38 HE3 -0.09 0.01 0.12 -0.04 2.99 2.99 1mynA12 CYS 39 H -0.20 0.27 0.17 -0.55 8.50 8.18 1mynA12 CYS 39 HA -0.20 0.17 0.91 -0.75 4.58 4.70 1mynA12 CYS 39 HB2 -1.02 0.05 0.06 -0.04 2.97 2.01 1mynA12 CYS 39 HB3 -0.48 -0.06 0.06 -0.04 2.97 2.45 1mynA12 TRP 40 H -0.01 0.68 0.37 -0.55 7.97 8.47 1mynA12 TRP 40 HA -0.20 0.12 1.08 -0.75 4.62 4.86 1mynA12 TRP 40 HB2 -1.22 0.04 0.08 -0.04 3.23 2.09 1mynA12 TRP 40 HB3 -0.51 0.14 0.01 -0.04 3.23 2.84 1mynA12 TRP 40 HD1 -0.17 0.01 -0.35 -0.04 7.22 6.66 1mynA12 TRP 40 HE1 -0.05 -0.05 -0.16 -0.04 10.20 9.90 1mynA12 TRP 40 HE3 -0.01 0.16 -0.12 -0.04 7.59 7.58 1mynA12 TRP 40 HZ2 -0.01 -0.02 -0.08 -0.04 7.44 7.29 1mynA12 TRP 40 HZ3 0.02 0.14 -0.39 -0.04 7.13 6.86 1mynA12 TRP 40 HH2 0.01 0.02 -0.10 -0.04 7.19 7.08 1mynA12 CYS 41 H 0.07 0.87 0.42 -0.55 8.50 9.32 1mynA12 CYS 41 HA 0.03 0.15 0.90 -0.75 4.58 4.91 1mynA12 CYS 41 HB2 -0.01 -0.08 -0.14 -0.04 2.97 2.70 1mynA12 CYS 41 HB3 0.03 0.03 -0.07 -0.04 2.97 2.92 1mynA12 GLU 42 H 0.12 0.76 0.44 -0.55 8.60 9.37 1mynA12 GLU 42 HA 0.20 0.15 0.93 -0.75 4.29 4.81 1mynA12 GLU 42 HB2 0.40 -0.02 -0.11 -0.04 2.09 2.32 1mynA12 GLU 42 HB3 0.13 -0.01 0.11 -0.04 1.99 2.18 1mynA12 GLU 42 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1mynA12 GLU 42 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1mynA12 GLY 43 H 0.08 0.24 0.16 -0.55 8.43 8.37 1mynA12 GLY 43 HA2 0.04 0.06 0.24 -0.51 4.01 3.85 1mynA12 GLY 43 HA3 0.04 0.06 0.59 -0.51 4.01 4.19 1mynA12 CYS 44 H 0.08 -0.03 -0.01 -0.55 8.50 7.99 1mynA12 CYS 44 HA 0.04 0.26 0.57 -0.75 4.58 4.70 1mynA12 CYS 44 HB2 0.05 0.08 -0.07 -0.04 2.97 2.99 1mynA12 CYS 44 HB3 0.04 0.07 -0.15 -0.04 2.97 2.88