============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 38 0.840 32.630 -8.657 10.143 -99.200 -91.000 TYR 49 0.840 59.177 -11.789 14.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4fA12 CYS 1 HA -0.00 -0.09 0.23 -0.75 4.58 3.97 2k4fA12 CYS 1 HB2 -0.00 -0.01 0.11 -0.04 2.97 3.03 2k4fA12 CYS 1 HB3 -0.00 0.05 -0.00 -0.04 2.97 2.97 2k4fA12 SER 2 H -0.00 0.15 0.17 -0.55 8.46 8.22 2k4fA12 SER 2 HA -0.00 0.29 0.58 -0.75 4.49 4.60 2k4fA12 SER 2 HB2 -0.00 0.43 -0.02 -0.04 3.95 4.32 2k4fA12 SER 2 HB3 -0.00 -0.15 -0.46 -0.04 3.93 3.28 2k4fA12 LYS 3 H -0.00 0.33 0.12 -0.55 8.42 8.31 2k4fA12 LYS 3 HA 0.00 0.13 0.47 -0.75 4.32 4.17 2k4fA12 LYS 3 HB2 0.00 -0.02 0.24 -0.04 1.87 2.05 2k4fA12 LYS 3 HB3 0.00 0.08 0.16 -0.04 1.79 1.98 2k4fA12 LYS 3 HG2 -0.00 0.20 0.15 -0.04 1.46 1.77 2k4fA12 LYS 3 HG3 -0.00 -0.14 0.08 -0.04 1.46 1.36 2k4fA12 LYS 3 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2k4fA12 LYS 3 HD3 0.00 -0.05 0.07 -0.04 1.68 1.66 2k4fA12 LYS 3 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2k4fA12 LYS 3 HE3 0.00 -0.05 0.05 -0.04 2.99 2.95 2k4fA12 ASN 4 H 0.00 0.97 0.03 -0.55 8.53 8.98 2k4fA12 ASN 4 HA 0.01 0.04 0.33 -0.75 4.76 4.38 2k4fA12 ASN 4 HB2 0.00 -0.04 -0.28 -0.04 2.88 2.52 2k4fA12 ASN 4 HB3 0.00 0.17 0.18 -0.04 2.79 3.10 2k4fA12 ASN 4 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.94 2k4fA12 ASN 4 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2k4fA12 ARG 5 H 0.00 0.18 -1.43 -0.55 8.46 6.66 2k4fA12 ARG 5 HA 0.00 0.04 0.24 -0.75 4.34 3.87 2k4fA12 ARG 5 HB2 -0.00 -0.02 -0.17 -0.04 1.90 1.66 2k4fA12 ARG 5 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 2k4fA12 ARG 5 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 2k4fA12 ARG 5 HG3 0.00 0.15 -0.00 -0.04 1.67 1.78 2k4fA12 ARG 5 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2k4fA12 ARG 5 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2k4fA12 LYS 6 H -0.00 -0.19 -1.59 -0.55 8.42 6.09 2k4fA12 LYS 6 HA -0.00 -0.06 0.22 -0.75 4.32 3.72 2k4fA12 LYS 6 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 2k4fA12 LYS 6 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2k4fA12 LYS 6 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.33 2k4fA12 LYS 6 HG3 0.00 0.05 -0.44 -0.04 1.46 1.03 2k4fA12 LYS 6 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 2k4fA12 LYS 6 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 2k4fA12 LYS 6 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2k4fA12 LYS 6 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2k4fA12 ALA 7 H -0.01 0.12 -0.05 -0.55 8.40 7.91 2k4fA12 ALA 7 HA -0.01 0.17 0.18 -0.75 4.34 3.93 2k4fA12 ALA 7 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.28 2k4fA12 LYS 8 H -0.01 0.02 0.19 -0.55 8.42 8.07 2k4fA12 LYS 8 HA -0.01 -0.19 0.42 -0.75 4.32 3.79 2k4fA12 LYS 8 HB2 -0.01 0.26 -0.01 -0.04 1.87 2.06 2k4fA12 LYS 8 HB3 -0.01 0.05 -0.17 -0.04 1.79 1.63 2k4fA12 LYS 8 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.20 2k4fA12 LYS 8 HG3 -0.01 -0.11 0.03 -0.04 1.46 1.33 2k4fA12 LYS 8 HD2 -0.00 0.08 0.01 -0.04 1.69 1.73 2k4fA12 LYS 8 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2k4fA12 LYS 8 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2k4fA12 LYS 8 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2k4fA12 ALA 9 H -0.01 -0.01 0.04 -0.55 8.40 7.87 2k4fA12 ALA 9 HA -0.01 0.09 0.42 -0.75 4.34 4.09 2k4fA12 ALA 9 HB3 -0.01 0.08 -0.13 -0.04 1.41 1.31 2k4fA12 LYS 10 H -0.01 0.05 0.10 -0.55 8.42 8.00 2k4fA12 LYS 10 HA -0.02 0.18 0.61 -0.75 4.32 4.33 2k4fA12 LYS 10 HB2 -0.02 0.02 0.05 -0.04 1.87 1.89 2k4fA12 LYS 10 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 2k4fA12 LYS 10 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.42 2k4fA12 LYS 10 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.36 2k4fA12 LYS 10 HD2 -0.02 0.02 0.08 -0.04 1.69 1.73 2k4fA12 LYS 10 HD3 -0.01 0.00 0.13 -0.04 1.68 1.76 2k4fA12 LYS 10 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 2k4fA12 LYS 10 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.90 2k4fA12 PRO 11 HA -0.01 0.15 0.61 -0.51 4.44 4.68 2k4fA12 PRO 11 HB2 -0.01 -0.08 0.15 -0.04 2.28 2.30 2k4fA12 PRO 11 HB3 -0.01 0.09 0.07 -0.04 2.02 2.14 2k4fA12 PRO 11 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 2k4fA12 PRO 11 HG3 -0.01 0.08 0.04 -0.04 2.03 2.11 2k4fA12 PRO 11 HD2 -0.01 0.12 -0.15 -0.04 3.68 3.59 2k4fA12 PRO 11 HD3 -0.01 -0.01 0.15 -0.04 3.65 3.74 2k4fA12 VAL 12 H -0.01 0.45 0.15 -0.55 8.24 8.28 2k4fA12 VAL 12 HA -0.01 0.10 0.43 -0.75 4.13 3.91 2k4fA12 VAL 12 HB -0.01 0.02 0.05 -0.04 2.12 2.15 2k4fA12 VAL 12 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 2k4fA12 VAL 12 HG23 -0.01 0.07 0.01 -0.04 0.95 0.97 2k4fA12 THR 13 H -0.01 0.06 -0.15 -0.55 8.28 7.64 2k4fA12 THR 13 HA -0.00 0.15 0.39 -0.75 4.39 4.18 2k4fA12 THR 13 HB -0.00 -0.04 -0.04 -0.04 4.32 4.20 2k4fA12 THR 13 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2k4fA12 ARG 14 H -0.00 0.03 -0.49 -0.55 8.46 7.44 2k4fA12 ARG 14 HA -0.00 0.19 0.60 -0.75 4.34 4.37 2k4fA12 ARG 14 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 2k4fA12 ARG 14 HB3 -0.00 0.02 0.09 -0.04 1.80 1.86 2k4fA12 ARG 14 HG2 -0.00 0.07 -0.10 -0.04 1.67 1.60 2k4fA12 ARG 14 HG3 -0.00 -0.09 -0.03 -0.04 1.67 1.50 2k4fA12 ARG 14 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 2k4fA12 ARG 14 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2k4fA12 GLY 15 H -0.00 0.20 -0.26 -0.55 8.43 7.82 2k4fA12 GLY 15 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2k4fA12 GLY 15 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88 2k4fA12 THR 16 H -0.00 -0.02 -0.97 -0.55 8.28 6.74 2k4fA12 THR 16 HA -0.00 0.07 0.52 -0.75 4.39 4.23 2k4fA12 THR 16 HB -0.00 -0.02 -0.04 -0.04 4.32 4.21 2k4fA12 THR 16 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 2k4fA12 GLY 17 H -0.00 0.02 -0.33 -0.55 8.43 7.58 2k4fA12 GLY 17 HA2 -0.00 0.04 0.33 -0.51 4.01 3.86 2k4fA12 GLY 17 HA3 -0.00 0.10 0.24 -0.51 4.01 3.83 2k4fA12 ALA 18 H -0.00 0.02 -0.93 -0.55 8.40 6.94 2k4fA12 ALA 18 HA -0.00 -0.05 0.29 -0.75 4.34 3.83 2k4fA12 ALA 18 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2k4fA12 GLY 19 H -0.00 0.20 0.15 -0.55 8.43 8.23 2k4fA12 GLY 19 HA2 -0.00 0.08 0.40 -0.51 4.01 3.97 2k4fA12 GLY 19 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 2k4fA12 SER 20 H -0.00 0.02 -0.11 -0.55 8.46 7.82 2k4fA12 SER 20 HA -0.00 0.05 0.40 -0.75 4.49 4.19 2k4fA12 SER 20 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2k4fA12 SER 20 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2k4fA12 ARG 21 H -0.00 0.12 -0.21 -0.55 8.46 7.82 2k4fA12 ARG 21 HA -0.00 0.21 0.57 -0.75 4.34 4.36 2k4fA12 ARG 21 HB2 -0.00 -0.11 -0.14 -0.04 1.90 1.61 2k4fA12 ARG 21 HB3 -0.00 -0.06 -0.07 -0.04 1.80 1.62 2k4fA12 ARG 21 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.53 2k4fA12 ARG 21 HG3 -0.00 0.24 0.14 -0.04 1.67 2.01 2k4fA12 ARG 21 HD2 -0.00 0.16 -0.32 -0.04 3.22 3.01 2k4fA12 ARG 21 HD3 -0.00 -0.11 -0.23 -0.04 3.22 2.84 2k4fA12 PRO 22 HA -0.00 0.10 0.34 -0.51 4.44 4.36 2k4fA12 PRO 22 HB2 0.00 0.05 0.08 -0.04 2.28 2.36 2k4fA12 PRO 22 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2k4fA12 PRO 22 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 2k4fA12 PRO 22 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2k4fA12 PRO 22 HD2 -0.00 0.05 0.17 -0.04 3.68 3.86 2k4fA12 PRO 22 HD3 -0.00 0.19 0.14 -0.04 3.65 3.93 2k4fA12 ARG 23 H 0.00 0.04 -0.29 -0.55 8.46 7.66 2k4fA12 ARG 23 HA 0.00 -0.07 0.26 -0.75 4.34 3.77 2k4fA12 ARG 23 HB2 0.00 0.17 0.39 -0.04 1.90 2.43 2k4fA12 ARG 23 HB3 0.00 -0.03 -0.25 -0.04 1.80 1.48 2k4fA12 ARG 23 HG2 0.00 0.15 -0.41 -0.04 1.67 1.37 2k4fA12 ARG 23 HG3 0.00 -0.17 -0.15 -0.04 1.67 1.31 2k4fA12 ARG 23 HD2 0.00 -0.05 -0.13 -0.04 3.22 3.00 2k4fA12 ARG 23 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 2k4fA12 GLY 24 H 0.00 0.07 0.01 -0.55 8.43 7.97 2k4fA12 GLY 24 HA2 0.00 0.19 0.59 -0.51 4.01 4.28 2k4fA12 GLY 24 HA3 0.00 -0.09 0.36 -0.51 4.01 3.77 2k4fA12 GLN 25 H 0.00 0.06 0.09 -0.55 8.47 8.07 2k4fA12 GLN 25 HA 0.00 -0.04 0.35 -0.75 4.36 3.92 2k4fA12 GLN 25 HB2 0.00 -0.06 -0.13 -0.04 2.15 1.92 2k4fA12 GLN 25 HB3 0.00 0.29 0.15 -0.04 2.02 2.42 2k4fA12 GLN 25 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 2k4fA12 GLN 25 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 2k4fA12 GLN 25 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2k4fA12 GLN 25 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2k4fA12 ASN 26 H 0.00 0.08 -0.06 -0.55 8.53 8.00 2k4fA12 ASN 26 HA 0.00 0.23 0.75 -0.75 4.76 5.00 2k4fA12 ASN 26 HB2 0.00 0.15 -0.22 -0.04 2.88 2.77 2k4fA12 ASN 26 HB3 0.00 -0.04 0.12 -0.04 2.79 2.83 2k4fA12 ASN 26 HD21 0.00 0.15 0.06 -0.04 7.03 7.20 2k4fA12 ASN 26 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2k4fA12 LYS 27 H 0.00 0.24 -0.06 -0.55 8.42 8.05 2k4fA12 LYS 27 HA 0.00 0.18 0.65 -0.75 4.32 4.39 2k4fA12 LYS 27 HB2 0.00 0.04 0.10 -0.04 1.87 1.97 2k4fA12 LYS 27 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 2k4fA12 LYS 27 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 2k4fA12 LYS 27 HG3 0.00 -0.11 -0.13 -0.04 1.46 1.18 2k4fA12 LYS 27 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 2k4fA12 LYS 27 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2k4fA12 LYS 27 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2k4fA12 LYS 27 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2k4fA12 GLU 28 H 0.00 0.16 -0.75 -0.55 8.60 7.46 2k4fA12 GLU 28 HA 0.00 0.04 0.20 -0.75 4.29 3.78 2k4fA12 GLU 28 HB2 0.00 0.14 -0.19 -0.04 2.09 2.00 2k4fA12 GLU 28 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2k4fA12 GLU 28 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 2k4fA12 GLU 28 HG3 0.00 -0.01 -0.15 -0.04 2.34 2.14 2k4fA12 ARG 29 H 0.00 -0.16 -0.60 -0.55 8.46 7.14 2k4fA12 ARG 29 HA 0.00 0.14 0.59 -0.75 4.34 4.32 2k4fA12 ARG 29 HB2 0.00 -0.12 -0.03 -0.04 1.90 1.71 2k4fA12 ARG 29 HB3 0.00 0.07 -0.03 -0.04 1.80 1.80 2k4fA12 ARG 29 HG2 0.00 0.25 -0.13 -0.04 1.67 1.75 2k4fA12 ARG 29 HG3 0.00 -0.10 -0.03 -0.04 1.67 1.50 2k4fA12 ARG 29 HD2 -0.00 0.06 0.04 -0.04 3.22 3.28 2k4fA12 ARG 29 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.13 2k4fA12 PRO 30 HA -0.00 0.01 0.28 -0.51 4.44 4.22 2k4fA12 PRO 30 HB2 -0.00 0.07 -0.05 -0.04 2.28 2.26 2k4fA12 PRO 30 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 2k4fA12 PRO 30 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 2k4fA12 PRO 30 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2k4fA12 PRO 30 HD2 -0.00 0.04 0.19 -0.04 3.68 3.86 2k4fA12 PRO 30 HD3 -0.00 0.17 0.21 -0.04 3.65 3.99 2k4fA12 PRO 31 HA 0.00 0.04 0.34 -0.51 4.44 4.31 2k4fA12 PRO 31 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 2k4fA12 PRO 31 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2k4fA12 PRO 31 HG2 -0.00 0.00 0.05 -0.04 2.03 2.05 2k4fA12 PRO 31 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2k4fA12 PRO 31 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 2k4fA12 PRO 31 HD3 -0.00 0.11 0.14 -0.04 3.65 3.86 2k4fA12 PRO 32 HA 0.01 -0.02 0.39 -0.51 4.44 4.31 2k4fA12 PRO 32 HB2 0.01 0.00 0.14 -0.04 2.28 2.40 2k4fA12 PRO 32 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2k4fA12 PRO 32 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2k4fA12 PRO 32 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 2k4fA12 PRO 32 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2k4fA12 PRO 32 HD3 0.00 0.14 0.19 -0.04 3.65 3.95 2k4fA12 VAL 33 H 0.01 0.06 0.14 -0.55 8.24 7.89 2k4fA12 VAL 33 HA 0.01 0.12 0.57 -0.75 4.13 4.08 2k4fA12 VAL 33 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 2k4fA12 VAL 33 HG13 -0.00 0.04 -0.28 -0.04 0.97 0.68 2k4fA12 VAL 33 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2k4fA12 PRO 34 HA 0.01 0.03 0.44 -0.51 4.44 4.42 2k4fA12 PRO 34 HB2 0.03 -0.10 -0.03 -0.04 2.28 2.14 2k4fA12 PRO 34 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 2k4fA12 PRO 34 HG2 0.04 0.05 0.03 -0.04 2.03 2.10 2k4fA12 PRO 34 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2k4fA12 PRO 34 HD2 0.02 0.22 -0.12 -0.04 3.68 3.76 2k4fA12 PRO 34 HD3 0.01 0.01 0.16 -0.04 3.65 3.79 2k4fA12 ASN 35 H 0.02 0.11 0.23 -0.55 8.53 8.34 2k4fA12 ASN 35 HA 0.03 0.22 0.70 -0.75 4.76 4.95 2k4fA12 ASN 35 HB2 0.00 0.01 0.16 -0.04 2.88 3.02 2k4fA12 ASN 35 HB3 0.02 0.00 0.00 -0.04 2.79 2.77 2k4fA12 ASN 35 HD21 -0.03 0.09 -0.03 -0.04 7.03 7.02 2k4fA12 ASN 35 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 2k4fA12 PRO 36 HA 0.04 0.11 0.35 -0.51 4.44 4.43 2k4fA12 PRO 36 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2k4fA12 PRO 36 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2k4fA12 PRO 36 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 2k4fA12 PRO 36 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 2k4fA12 PRO 36 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2k4fA12 PRO 36 HD3 0.02 0.10 0.28 -0.04 3.65 4.00 2k4fA12 ASP 37 H 0.06 0.08 -0.86 -0.55 8.40 7.13 2k4fA12 ASP 37 HA 0.02 0.13 0.52 -0.75 4.63 4.55 2k4fA12 ASP 37 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 2k4fA12 ASP 37 HB3 0.03 -0.07 -0.02 -0.04 2.70 2.61 2k4fA12 TYR 38 H 0.14 0.52 -0.44 -0.55 8.29 7.96 2k4fA12 TYR 38 HA -0.00 0.16 0.78 -0.75 4.56 4.75 2k4fA12 TYR 38 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 2k4fA12 TYR 38 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 2k4fA12 TYR 38 HD2 0.00 0.01 0.04 -0.04 7.15 7.16 2k4fA12 TYR 38 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 2k4fA12 GLU 39 H 0.02 0.20 -0.50 -0.55 8.60 7.78 2k4fA12 GLU 39 HA 0.01 0.18 0.78 -0.75 4.29 4.51 2k4fA12 GLU 39 HB2 0.03 0.10 0.11 -0.04 2.09 2.28 2k4fA12 GLU 39 HB3 0.02 -0.07 0.17 -0.04 1.99 2.08 2k4fA12 GLU 39 HG2 0.07 0.09 -0.13 -0.04 2.34 2.33 2k4fA12 GLU 39 HG3 0.09 -0.01 -0.41 -0.04 2.34 1.97 2k4fA12 PRO 40 HA -0.03 0.11 0.33 -0.51 4.44 4.34 2k4fA12 PRO 40 HB2 -0.05 0.00 0.13 -0.04 2.28 2.32 2k4fA12 PRO 40 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 2k4fA12 PRO 40 HG2 -0.12 0.02 -0.12 -0.04 2.03 1.78 2k4fA12 PRO 40 HG3 -0.13 0.10 -0.00 -0.04 2.03 1.95 2k4fA12 PRO 40 HD2 -0.16 0.22 -0.53 -0.04 3.68 3.17 2k4fA12 PRO 40 HD3 -0.09 0.19 -0.27 -0.04 3.65 3.44 2k4fA12 ILE 41 H -0.02 0.45 -1.23 -0.55 8.25 6.90 2k4fA12 ILE 41 HA -0.02 0.18 0.70 -0.75 4.18 4.29 2k4fA12 ILE 41 HB -0.00 -0.01 0.03 -0.04 1.89 1.86 2k4fA12 ILE 41 HG12 -0.01 0.06 -0.16 -0.04 1.49 1.34 2k4fA12 ILE 41 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.13 2k4fA12 ILE 41 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.86 2k4fA12 ILE 41 HD13 -0.05 0.02 -0.28 -0.04 0.88 0.53 2k4fA12 ARG 42 H -0.01 0.22 -0.14 -0.55 8.46 7.98 2k4fA12 ARG 42 HA -0.00 0.13 0.83 -0.75 4.34 4.54 2k4fA12 ARG 42 HB2 -0.00 0.05 0.21 -0.04 1.90 2.12 2k4fA12 ARG 42 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 2k4fA12 ARG 42 HG2 0.00 0.02 -0.08 -0.04 1.67 1.57 2k4fA12 ARG 42 HG3 0.00 0.06 -0.01 -0.04 1.67 1.68 2k4fA12 ARG 42 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2k4fA12 ARG 42 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 2k4fA12 LYS 43 H -0.00 0.37 -0.02 -0.55 8.42 8.21 2k4fA12 LYS 43 HA -0.00 0.01 0.46 -0.75 4.32 4.04 2k4fA12 LYS 43 HB2 -0.01 -0.15 -0.01 -0.04 1.87 1.66 2k4fA12 LYS 43 HB3 -0.01 0.25 -0.21 -0.04 1.79 1.78 2k4fA12 LYS 43 HG2 -0.01 0.00 -0.42 -0.04 1.46 1.00 2k4fA12 LYS 43 HG3 -0.00 0.01 -0.21 -0.04 1.46 1.22 2k4fA12 LYS 43 HD2 -0.01 -0.11 -0.11 -0.04 1.69 1.41 2k4fA12 LYS 43 HD3 -0.01 0.06 -0.15 -0.04 1.68 1.54 2k4fA12 LYS 43 HE2 -0.02 0.14 -0.05 -0.04 2.99 3.03 2k4fA12 LYS 43 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2k4fA12 GLY 44 H 0.00 0.11 0.11 -0.55 8.43 8.10 2k4fA12 GLY 44 HA2 0.01 0.16 0.47 -0.51 4.01 4.15 2k4fA12 GLY 44 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 2k4fA12 GLN 45 H 0.00 0.00 -0.00 -0.55 8.47 7.93 2k4fA12 GLN 45 HA 0.00 -0.11 0.37 -0.75 4.36 3.86 2k4fA12 GLN 45 HB2 0.00 0.01 -0.27 -0.04 2.15 1.86 2k4fA12 GLN 45 HB3 0.01 0.23 0.13 -0.04 2.02 2.35 2k4fA12 GLN 45 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.28 2k4fA12 GLN 45 HG3 -0.00 0.07 -0.02 -0.04 2.39 2.40 2k4fA12 GLN 45 HE21 -0.01 -0.02 -0.15 -0.04 6.97 6.75 2k4fA12 GLN 45 HE22 -0.05 -0.04 -0.07 -0.04 7.69 7.49 2k4fA12 ARG 46 H 0.03 -0.34 0.17 -0.55 8.46 7.76 2k4fA12 ARG 46 HA 0.15 0.14 0.43 -0.75 4.34 4.30 2k4fA12 ARG 46 HB2 0.06 -0.00 0.11 -0.04 1.90 2.03 2k4fA12 ARG 46 HB3 0.05 0.40 -0.10 -0.04 1.80 2.12 2k4fA12 ARG 46 HG2 0.03 -0.23 -0.34 -0.04 1.67 1.08 2k4fA12 ARG 46 HG3 0.04 -0.01 -0.29 -0.04 1.67 1.36 2k4fA12 ARG 46 HD2 0.02 0.09 -0.17 -0.04 3.22 3.12 2k4fA12 ARG 46 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 2k4fA12 ASP 47 H 0.03 -0.17 0.21 -0.55 8.40 7.92 2k4fA12 ASP 47 HA 0.06 0.24 0.76 -0.75 4.63 4.94 2k4fA12 ASP 47 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 2k4fA12 ASP 47 HB3 0.02 0.06 0.15 -0.04 2.70 2.89 2k4fA12 LEU 48 H -0.00 0.01 -0.15 -0.55 8.37 7.67 2k4fA12 LEU 48 HA -0.06 0.12 0.40 -0.75 4.35 4.06 2k4fA12 LEU 48 HB2 -0.11 -0.08 0.07 -0.04 1.64 1.48 2k4fA12 LEU 48 HB3 -0.33 0.09 -0.07 -0.04 1.64 1.28 2k4fA12 LEU 48 HG -0.08 -0.02 0.03 -0.04 1.64 1.53 2k4fA12 LEU 48 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.76 2k4fA12 LEU 48 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.66 2k4fA12 TYR 49 H 0.05 0.11 -0.35 -0.55 8.29 7.55 2k4fA12 TYR 49 HA -0.00 0.12 0.34 -0.75 4.56 4.27 2k4fA12 TYR 49 HB2 -0.00 0.06 0.04 -0.04 3.06 3.11 2k4fA12 TYR 49 HB3 -0.00 0.04 -0.01 -0.04 2.98 2.97 2k4fA12 TYR 49 HD2 -0.00 0.04 0.00 -0.04 7.15 7.15 2k4fA12 TYR 49 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.82 2k4fA12 SER 50 H 0.10 0.11 -0.38 -0.55 8.46 7.75 2k4fA12 SER 50 HA 0.06 0.08 0.44 -0.75 4.49 4.32 2k4fA12 SER 50 HB2 0.03 0.16 0.17 -0.04 3.95 4.27 2k4fA12 SER 50 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 2k4fA12 GLY 51 H 0.01 0.34 -0.19 -0.55 8.43 8.04 2k4fA12 GLY 51 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 2k4fA12 GLY 51 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2k4fA12 LEU 52 H 0.02 0.26 -1.21 -0.55 8.37 6.89 2k4fA12 LEU 52 HA -0.01 0.05 0.41 -0.75 4.35 4.05 2k4fA12 LEU 52 HB2 0.04 -0.03 0.16 -0.04 1.64 1.77 2k4fA12 LEU 52 HB3 0.05 0.06 0.11 -0.04 1.64 1.83 2k4fA12 LEU 52 HG 0.06 -0.03 0.01 -0.04 1.64 1.63 2k4fA12 LEU 52 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.66 2k4fA12 LEU 52 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.90 2k4fA12 ASN 53 H 0.02 0.37 -0.17 -0.55 8.53 8.21 2k4fA12 ASN 53 HA 0.01 0.03 0.33 -0.75 4.76 4.37 2k4fA12 ASN 53 HB2 0.01 -0.07 0.09 -0.04 2.88 2.86 2k4fA12 ASN 53 HB3 0.01 0.07 0.15 -0.04 2.79 2.98 2k4fA12 ASN 53 HD21 0.01 0.63 0.32 -0.04 7.03 7.95 2k4fA12 ASN 53 HD22 0.01 -0.11 0.06 -0.04 7.74 7.66 2k4fA12 GLN 54 H 0.00 0.26 -1.05 -0.55 8.47 7.13 2k4fA12 GLN 54 HA -0.00 0.04 0.24 -0.75 4.36 3.88 2k4fA12 GLN 54 HB2 0.00 0.06 -0.21 -0.04 2.15 1.97 2k4fA12 GLN 54 HB3 -0.00 -0.12 0.17 -0.04 2.02 2.03 2k4fA12 GLN 54 HG2 -0.01 -0.05 0.09 -0.04 2.40 2.40 2k4fA12 GLN 54 HG3 -0.01 0.14 0.14 -0.04 2.39 2.62 2k4fA12 GLN 54 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 2k4fA12 GLN 54 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 2k4fA12 ARG 55 H 0.00 -0.17 -1.36 -0.55 8.46 6.38 2k4fA12 ARG 55 HA 0.00 -0.05 0.25 -0.75 4.34 3.79 2k4fA12 ARG 55 HB2 0.00 0.01 0.07 -0.04 1.90 1.94 2k4fA12 ARG 55 HB3 0.00 -0.07 -0.01 -0.04 1.80 1.68 2k4fA12 ARG 55 HG2 -0.00 0.42 -0.50 -0.04 1.67 1.54 2k4fA12 ARG 55 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.51 2k4fA12 ARG 55 HD2 -0.00 -0.03 -0.13 -0.04 3.22 3.02 2k4fA12 ARG 55 HD3 -0.00 -0.18 -0.38 -0.04 3.22 2.62 2k4fA12 ALA 56 H 0.00 0.16 -0.07 -0.55 8.40 7.95 2k4fA12 ALA 56 HA 0.00 -0.05 0.32 -0.75 4.34 3.86 2k4fA12 ALA 56 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2k4fA12 VAL 57 H 0.00 0.01 -0.16 -0.55 8.24 7.54 2k4fA12 VAL 57 HA -0.00 -0.01 0.20 -0.75 4.13 3.56 2k4fA12 VAL 57 HB -0.00 0.09 -0.16 -0.04 2.12 2.01 2k4fA12 VAL 57 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 2k4fA12 VAL 57 HG23 -0.00 -0.03 -0.04 -0.04 0.95 0.84