============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 20.522 -1.893 -11.298 -99.200 -91.000 TRP6 7 1.020 20.798 -1.501 -13.608 -99.200 -91.000 TYR 13 0.840 21.166 0.033 -5.624 -99.200 -91.000 TYR 21 0.840 15.090 -6.189 -14.088 -99.200 -91.000 TYR 26 0.840 15.666 -9.292 -9.373 -99.200 -91.000 TRP 30 1.040 29.131 -9.300 -3.555 -99.200 -91.000 TRP6 30 1.020 30.183 -11.350 -3.050 -99.200 -91.000 TRP 31 1.040 31.512 -1.779 -4.902 -99.200 -91.000 TRP6 31 1.020 31.341 0.417 -4.055 -99.200 -91.000 TRP 43 1.040 21.751 -6.334 -8.130 -99.200 -91.000 TRP6 43 1.020 20.753 -5.208 -6.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d49A12 ALA 1 HA 0.00 -0.06 0.18 -0.75 4.34 3.72 2d49A12 ALA 1 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 2d49A12 THR 2 H 0.00 0.15 0.10 -0.55 8.28 7.98 2d49A12 THR 2 HA 0.01 0.20 0.99 -0.75 4.39 4.83 2d49A12 THR 2 HB 0.00 -0.05 0.18 -0.04 4.32 4.40 2d49A12 THR 2 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 2d49A12 CYS 3 H 0.02 0.32 0.09 -0.55 8.50 8.37 2d49A12 CYS 3 HA 0.01 -0.03 0.37 -0.75 4.58 4.18 2d49A12 CYS 3 HB2 0.01 0.04 -0.57 -0.04 2.97 2.41 2d49A12 CYS 3 HB3 0.02 0.03 -0.23 -0.04 2.97 2.74 2d49A12 ALA 4 H 0.02 0.11 -0.04 -0.55 8.40 7.94 2d49A12 ALA 4 HA 0.04 0.20 0.70 -0.75 4.34 4.53 2d49A12 ALA 4 HB3 0.05 0.06 -0.37 -0.04 1.41 1.11 2d49A12 THR 5 H 0.07 0.19 0.09 -0.55 8.28 8.08 2d49A12 THR 5 HA 0.04 0.00 0.39 -0.75 4.39 4.07 2d49A12 THR 5 HB 0.07 -0.00 0.12 -0.04 4.32 4.47 2d49A12 THR 5 HG23 0.18 0.00 0.14 -0.04 1.22 1.51 2d49A12 ALA 6 H 0.03 0.09 0.21 -0.55 8.40 8.18 2d49A12 ALA 6 HA 0.05 0.02 0.52 -0.75 4.34 4.18 2d49A12 ALA 6 HB3 0.05 -0.00 0.12 -0.04 1.41 1.53 2d49A12 TRP 7 H 0.08 0.37 0.33 -0.55 7.97 8.19 2d49A12 TRP 7 HA -0.31 0.07 0.40 -0.75 4.62 4.03 2d49A12 TRP 7 HB2 -0.68 -0.00 0.12 -0.04 3.23 2.62 2d49A12 TRP 7 HB3 -0.39 -0.05 0.12 -0.04 3.23 2.88 2d49A12 TRP 7 HD1 -0.62 0.01 0.03 -0.04 7.22 6.59 2d49A12 TRP 7 HE1 0.06 -0.03 0.00 -0.04 10.20 10.19 2d49A12 TRP 7 HE3 -0.28 -0.01 -0.14 -0.04 7.59 7.12 2d49A12 TRP 7 HZ2 -0.04 -0.21 -0.12 -0.04 7.44 7.03 2d49A12 TRP 7 HZ3 -0.15 -0.01 -0.11 -0.04 7.13 6.82 2d49A12 TRP 7 HH2 -0.08 -0.01 -0.19 -0.04 7.19 6.87 2d49A12 SER 8 H -0.61 0.25 0.19 -0.55 8.46 7.73 2d49A12 SER 8 HA -0.68 0.13 0.87 -0.75 4.49 4.07 2d49A12 SER 8 HB2 -0.19 0.16 -0.10 -0.04 3.95 3.78 2d49A12 SER 8 HB3 -0.20 0.09 0.04 -0.04 3.93 3.81 2d49A12 SER 9 H -0.70 0.19 0.13 -0.55 8.46 7.53 2d49A12 SER 9 HA -0.56 0.13 0.59 -0.75 4.49 3.90 2d49A12 SER 9 HB2 -0.14 0.03 0.01 -0.04 3.95 3.82 2d49A12 SER 9 HB3 -0.36 0.03 0.03 -0.04 3.93 3.59 2d49A12 SER 10 H -0.28 0.06 -0.06 -0.55 8.46 7.63 2d49A12 SER 10 HA -0.11 0.19 0.69 -0.75 4.49 4.50 2d49A12 SER 10 HB2 -0.13 0.00 0.08 -0.04 3.95 3.86 2d49A12 SER 10 HB3 -0.09 0.04 0.19 -0.04 3.93 4.03 2d49A12 SER 11 H -0.23 0.20 -0.98 -0.55 8.46 6.90 2d49A12 SER 11 HA -0.21 0.12 0.66 -0.75 4.49 4.31 2d49A12 SER 11 HB2 -0.22 -0.10 -0.31 -0.04 3.95 3.28 2d49A12 SER 11 HB3 -0.38 0.02 0.05 -0.04 3.93 3.58 2d49A12 VAL 12 H -0.22 0.10 0.00 -0.55 8.24 7.57 2d49A12 VAL 12 HA -0.16 0.08 0.51 -0.75 4.13 3.80 2d49A12 VAL 12 HB -0.28 -0.07 0.10 -0.04 2.12 1.83 2d49A12 VAL 12 HG13 -0.47 -0.02 -0.00 -0.04 0.97 0.44 2d49A12 VAL 12 HG23 -1.32 0.03 -0.10 -0.04 0.95 -0.49 2d49A12 TYR 13 H 0.07 0.38 0.35 -0.55 8.29 8.53 2d49A12 TYR 13 HA -0.03 0.18 0.84 -0.75 4.56 4.79 2d49A12 TYR 13 HB2 0.43 0.01 0.12 -0.04 3.06 3.58 2d49A12 TYR 13 HB3 0.18 -0.02 0.14 -0.04 2.98 3.23 2d49A12 TYR 13 HD2 0.28 -0.04 0.03 -0.04 7.15 7.38 2d49A12 TYR 13 HE2 -0.02 -0.11 0.04 -0.04 6.85 6.72 2d49A12 THR 14 H 0.17 0.20 0.13 -0.55 8.28 8.23 2d49A12 THR 14 HA 0.08 0.20 0.12 -0.75 4.39 4.04 2d49A12 THR 14 HB 0.21 -0.16 0.05 -0.04 4.32 4.37 2d49A12 THR 14 HG23 0.10 0.06 -0.28 -0.04 1.22 1.06 2d49A12 ASN 15 H 0.15 0.05 -0.07 -0.55 8.53 8.11 2d49A12 ASN 15 HA -0.06 0.01 -0.15 -0.75 4.76 3.81 2d49A12 ASN 15 HB2 0.02 0.08 -0.11 -0.04 2.88 2.84 2d49A12 ASN 15 HB3 0.10 0.23 -0.17 -0.04 2.79 2.90 2d49A12 ASN 15 HD21 0.05 0.06 -0.16 -0.04 7.03 6.94 2d49A12 ASN 15 HD22 0.08 -0.00 -0.01 -0.04 7.74 7.77 2d49A12 GLY 16 H -0.06 0.40 0.05 -0.55 8.43 8.27 2d49A12 GLY 16 HA2 0.01 0.04 0.33 -0.51 4.01 3.87 2d49A12 GLY 16 HA3 0.03 0.13 0.61 -0.51 4.01 4.28 2d49A12 GLY 17 H 0.04 0.42 -0.55 -0.55 8.43 7.79 2d49A12 GLY 17 HA2 0.21 0.02 0.42 -0.51 4.01 4.15 2d49A12 GLY 17 HA3 0.30 -0.06 0.35 -0.51 4.01 4.08 2d49A12 THR 18 H 0.18 0.13 0.33 -0.55 8.28 8.37 2d49A12 THR 18 HA 0.27 0.22 0.92 -0.75 4.39 5.05 2d49A12 THR 18 HB 0.10 -0.08 0.08 -0.04 4.32 4.38 2d49A12 THR 18 HG23 0.09 0.00 -0.06 -0.04 1.22 1.22 2d49A12 VAL 19 H 0.14 0.65 0.35 -0.55 8.24 8.83 2d49A12 VAL 19 HA 0.01 0.18 0.51 -0.75 4.13 4.07 2d49A12 VAL 19 HB -0.21 -0.01 0.10 -0.04 2.12 1.95 2d49A12 VAL 19 HG13 -0.56 -0.02 -0.34 -0.04 0.97 0.01 2d49A12 VAL 19 HG23 -0.89 0.03 -0.13 -0.04 0.95 -0.08 2d49A12 SER 20 H -0.00 0.34 -0.18 -0.55 8.46 8.07 2d49A12 SER 20 HA 0.08 0.26 1.12 -0.75 4.49 5.19 2d49A12 SER 20 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.83 2d49A12 SER 20 HB3 0.05 -0.03 -0.03 -0.04 3.93 3.87 2d49A12 TYR 21 H 0.15 0.84 0.19 -0.55 8.29 8.92 2d49A12 TYR 21 HA 0.01 0.01 0.48 -0.75 4.56 4.31 2d49A12 TYR 21 HB2 -0.14 0.17 0.08 -0.04 3.06 3.13 2d49A12 TYR 21 HB3 -0.03 -0.03 -0.24 -0.04 2.98 2.63 2d49A12 TYR 21 HD2 -0.42 -0.04 -0.06 -0.04 7.15 6.59 2d49A12 TYR 21 HE2 -0.19 0.07 0.01 -0.04 6.85 6.70 2d49A12 ASN 22 H -0.25 0.20 0.15 -0.55 8.53 8.08 2d49A12 ASN 22 HA -0.31 0.07 0.35 -0.75 4.76 4.12 2d49A12 ASN 22 HB2 -0.73 0.01 -0.47 -0.04 2.88 1.65 2d49A12 ASN 22 HB3 -0.21 0.04 0.24 -0.04 2.79 2.82 2d49A12 ASN 22 HD21 -0.38 0.03 -0.05 -0.04 7.03 6.58 2d49A12 ASN 22 HD22 -0.21 0.01 -0.00 -0.04 7.74 7.50 2d49A12 GLY 23 H -0.05 -0.01 -0.40 -0.55 8.43 7.44 2d49A12 GLY 23 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 2d49A12 GLY 23 HA3 -0.05 0.19 0.65 -0.51 4.01 4.29 2d49A12 ARG 24 H -0.04 0.35 -0.54 -0.55 8.46 7.67 2d49A12 ARG 24 HA -0.07 -0.09 0.99 -0.75 4.34 4.42 2d49A12 ARG 24 HB2 -0.21 0.05 0.04 -0.04 1.90 1.75 2d49A12 ARG 24 HB3 -0.21 0.22 0.33 -0.04 1.80 2.09 2d49A12 ARG 24 HG2 -0.11 0.03 0.04 -0.04 1.67 1.59 2d49A12 ARG 24 HG3 -0.08 -0.05 -0.18 -0.04 1.67 1.32 2d49A12 ARG 24 HD2 -0.08 0.08 0.02 -0.04 3.22 3.20 2d49A12 ARG 24 HD3 -0.08 0.03 0.00 -0.04 3.22 3.13 2d49A12 ASN 25 H -0.16 0.48 0.04 -0.55 8.53 8.35 2d49A12 ASN 25 HA 0.02 0.22 1.14 -0.75 4.76 5.39 2d49A12 ASN 25 HB2 -0.04 -0.04 -0.25 -0.04 2.88 2.51 2d49A12 ASN 25 HB3 0.01 0.05 -0.14 -0.04 2.79 2.67 2d49A12 ASN 25 HD21 -0.00 0.11 -0.21 -0.04 7.03 6.88 2d49A12 ASN 25 HD22 0.01 -0.21 -0.11 -0.04 7.74 7.38 2d49A12 TYR 26 H 0.16 0.42 0.05 -0.55 8.29 8.37 2d49A12 TYR 26 HA 0.13 0.21 0.76 -0.75 4.56 4.90 2d49A12 TYR 26 HB2 -0.22 -0.01 -0.16 -0.04 3.06 2.63 2d49A12 TYR 26 HB3 0.35 -0.05 -0.24 -0.04 2.98 3.00 2d49A12 TYR 26 HD2 0.07 -0.03 -0.48 -0.04 7.15 6.67 2d49A12 TYR 26 HE2 0.01 0.13 -0.15 -0.04 6.85 6.81 2d49A12 THR 27 H 0.35 0.66 0.26 -0.55 8.28 9.00 2d49A12 THR 27 HA 0.42 0.28 1.01 -0.75 4.39 5.35 2d49A12 THR 27 HB 0.02 0.08 -0.05 -0.04 4.32 4.33 2d49A12 THR 27 HG23 0.10 0.00 -0.17 -0.04 1.22 1.11 2d49A12 ALA 28 H -0.52 0.50 0.17 -0.55 8.40 8.00 2d49A12 ALA 28 HA -0.91 0.35 0.58 -0.75 4.34 3.60 2d49A12 ALA 28 HB3 -1.26 0.02 0.02 -0.04 1.41 0.16 2d49A12 LYS 29 H -0.54 0.17 0.21 -0.55 8.42 7.71 2d49A12 LYS 29 HA -0.31 0.17 0.93 -0.75 4.32 4.36 2d49A12 LYS 29 HB2 -0.58 0.15 0.03 -0.04 1.87 1.43 2d49A12 LYS 29 HB3 -1.44 -0.04 -0.00 -0.04 1.79 0.27 2d49A12 LYS 29 HG2 -0.63 -0.01 0.02 -0.04 1.46 0.80 2d49A12 LYS 29 HG3 -0.49 -0.05 0.15 -0.04 1.46 1.02 2d49A12 LYS 29 HD2 -0.21 -0.05 0.07 -0.04 1.69 1.47 2d49A12 LYS 29 HD3 -0.27 0.11 0.00 -0.04 1.68 1.49 2d49A12 LYS 29 HE2 -0.27 0.01 -0.01 -0.04 2.99 2.67 2d49A12 LYS 29 HE3 -0.18 -0.04 0.01 -0.04 2.99 2.74 2d49A12 TRP 30 H -0.15 0.16 0.00 -0.55 7.97 7.44 2d49A12 TRP 30 HA 0.01 -0.07 0.40 -0.75 4.62 4.21 2d49A12 TRP 30 HB2 0.08 -0.10 0.19 -0.04 3.23 3.35 2d49A12 TRP 30 HB3 0.01 0.25 0.20 -0.04 3.23 3.65 2d49A12 TRP 30 HD1 -0.05 0.00 -0.43 -0.04 7.22 6.70 2d49A12 TRP 30 HE1 -0.03 -0.05 -0.09 -0.04 10.20 9.98 2d49A12 TRP 30 HE3 0.01 0.03 -0.02 -0.04 7.59 7.56 2d49A12 TRP 30 HZ2 -0.01 -0.03 -0.07 -0.04 7.44 7.29 2d49A12 TRP 30 HZ3 0.00 0.00 -0.02 -0.04 7.13 7.07 2d49A12 TRP 30 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.11 2d49A12 TRP 31 H 0.44 0.13 0.17 -0.55 7.97 8.16 2d49A12 TRP 31 HA 0.10 0.21 0.60 -0.75 4.62 4.78 2d49A12 TRP 31 HB2 0.03 -0.01 0.16 -0.04 3.23 3.36 2d49A12 TRP 31 HB3 -0.05 -0.02 0.17 -0.04 3.23 3.29 2d49A12 TRP 31 HD1 -0.03 -0.05 -0.29 -0.04 7.22 6.81 2d49A12 TRP 31 HE1 0.01 -0.04 -0.12 -0.04 10.20 10.01 2d49A12 TRP 31 HE3 0.03 -0.04 -0.03 -0.04 7.59 7.51 2d49A12 TRP 31 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 2d49A12 TRP 31 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.05 2d49A12 TRP 31 HH2 0.00 -0.00 -0.03 -0.04 7.19 7.11 2d49A12 THR 32 H -0.32 0.82 0.38 -0.55 8.28 8.62 2d49A12 THR 32 HA 0.09 0.06 0.84 -0.75 4.39 4.63 2d49A12 THR 32 HB 0.08 0.02 -0.17 -0.04 4.32 4.21 2d49A12 THR 32 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2d49A12 GLN 33 H 0.10 0.10 0.07 -0.55 8.47 8.20 2d49A12 GLN 33 HA -0.04 0.12 0.68 -0.75 4.36 4.37 2d49A12 GLN 33 HB2 0.15 -0.00 0.08 -0.04 2.15 2.34 2d49A12 GLN 33 HB3 0.12 0.08 0.05 -0.04 2.02 2.23 2d49A12 GLN 33 HG2 0.06 0.01 0.02 -0.04 2.40 2.45 2d49A12 GLN 33 HG3 0.20 0.02 0.02 -0.04 2.39 2.59 2d49A12 GLN 33 HE21 0.07 0.02 0.05 -0.04 6.97 7.07 2d49A12 GLN 33 HE22 0.11 0.01 0.03 -0.04 7.69 7.80 2d49A12 ASN 34 H 0.11 0.11 0.13 -0.55 8.53 8.34 2d49A12 ASN 34 HA 0.44 0.07 0.39 -0.75 4.76 4.91 2d49A12 ASN 34 HB2 0.07 0.22 0.26 -0.04 2.88 3.38 2d49A12 ASN 34 HB3 0.12 -0.04 0.22 -0.04 2.79 3.05 2d49A12 ASN 34 HD21 0.16 -0.02 -0.07 -0.04 7.03 7.06 2d49A12 ASN 34 HD22 0.13 -0.01 0.04 -0.04 7.74 7.86 2d49A12 GLU 35 H 0.66 0.24 0.24 -0.55 8.60 9.20 2d49A12 GLU 35 HA 0.07 0.07 0.66 -0.75 4.29 4.34 2d49A12 GLU 35 HB2 0.22 0.19 -0.14 -0.04 2.09 2.31 2d49A12 GLU 35 HB3 0.08 -0.04 -0.17 -0.04 1.99 1.82 2d49A12 GLU 35 HG2 0.07 0.00 0.11 -0.04 2.34 2.48 2d49A12 GLU 35 HG3 0.12 0.01 -0.20 -0.04 2.34 2.23 2d49A12 ARG 36 H -0.19 0.13 0.07 -0.55 8.46 7.92 2d49A12 ARG 36 HA -1.11 0.11 0.43 -0.75 4.34 3.02 2d49A12 ARG 36 HB2 -0.21 -0.04 0.15 -0.04 1.90 1.76 2d49A12 ARG 36 HB3 -0.34 0.06 -0.00 -0.04 1.80 1.47 2d49A12 ARG 36 HG2 -0.33 0.04 0.02 -0.04 1.67 1.36 2d49A12 ARG 36 HG3 -0.25 -0.04 0.01 -0.04 1.67 1.35 2d49A12 ARG 36 HD2 -0.11 0.01 0.01 -0.04 3.22 3.09 2d49A12 ARG 36 HD3 -0.08 0.01 -0.00 -0.04 3.22 3.12 2d49A12 PRO 37 HA -0.36 0.02 0.40 -0.51 4.44 4.00 2d49A12 PRO 37 HB2 -1.23 0.02 -0.14 -0.04 2.28 0.89 2d49A12 PRO 37 HB3 -1.85 0.06 0.03 -0.04 2.02 0.22 2d49A12 PRO 37 HG2 -1.64 -0.01 0.05 -0.04 2.03 0.38 2d49A12 PRO 37 HG3 -1.50 0.04 0.05 -0.04 2.03 0.58 2d49A12 PRO 37 HD2 -1.63 0.02 0.22 -0.04 3.68 2.26 2d49A12 PRO 37 HD3 -2.61 0.37 0.30 -0.04 3.65 1.66 2d49A12 GLY 38 H -0.11 0.24 0.08 -0.55 8.43 8.10 2d49A12 GLY 38 HA2 0.15 0.08 0.31 -0.51 4.01 4.05 2d49A12 GLY 38 HA3 -0.17 0.14 0.59 -0.51 4.01 4.06 2d49A12 THR 39 H -0.14 0.25 -0.78 -0.55 8.28 7.06 2d49A12 THR 39 HA -0.00 0.12 0.52 -0.75 4.39 4.28 2d49A12 THR 39 HB -0.09 0.08 -0.02 -0.04 4.32 4.25 2d49A12 THR 39 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2d49A12 SER 40 H -0.01 0.08 -0.09 -0.55 8.46 7.89 2d49A12 SER 40 HA 0.03 0.22 0.91 -0.75 4.49 4.90 2d49A12 SER 40 HB2 0.07 -0.05 0.05 -0.04 3.95 3.98 2d49A12 SER 40 HB3 0.03 0.07 -0.04 -0.04 3.93 3.94 2d49A12 ASP 41 H 0.05 0.18 0.10 -0.55 8.40 8.18 2d49A12 ASP 41 HA 0.03 0.16 0.25 -0.75 4.63 4.31 2d49A12 ASP 41 HB2 0.04 -0.02 0.12 -0.04 2.71 2.80 2d49A12 ASP 41 HB3 0.02 0.02 -0.10 -0.04 2.70 2.60 2d49A12 VAL 42 H 0.06 -0.05 -0.56 -0.55 8.24 7.15 2d49A12 VAL 42 HA -0.10 0.02 0.27 -0.75 4.13 3.57 2d49A12 VAL 42 HB 0.06 -0.03 -0.06 -0.04 2.12 2.05 2d49A12 VAL 42 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 2d49A12 VAL 42 HG23 0.22 -0.00 -0.03 -0.04 0.95 1.09 2d49A12 TRP 43 H 0.14 0.20 -0.25 -0.55 7.97 7.51 2d49A12 TRP 43 HA -0.01 0.22 0.65 -0.75 4.62 4.73 2d49A12 TRP 43 HB2 -0.19 -0.22 0.13 -0.04 3.23 2.90 2d49A12 TRP 43 HB3 -0.08 -0.01 -0.15 -0.04 3.23 2.95 2d49A12 TRP 43 HD1 -0.18 -0.02 -0.20 -0.04 7.22 6.78 2d49A12 TRP 43 HE1 0.07 0.08 -0.09 -0.04 10.20 10.22 2d49A12 TRP 43 HE3 0.05 -0.12 -0.61 -0.04 7.59 6.87 2d49A12 TRP 43 HZ2 -0.12 0.01 -0.04 -0.04 7.44 7.25 2d49A12 TRP 43 HZ3 -0.07 0.30 0.01 -0.04 7.13 7.34 2d49A12 TRP 43 HH2 -0.55 0.04 -0.18 -0.04 7.19 6.46 2d49A12 ALA 44 H 0.28 0.43 0.13 -0.55 8.40 8.69 2d49A12 ALA 44 HA 0.23 0.14 0.91 -0.75 4.34 4.87 2d49A12 ALA 44 HB3 0.03 0.06 -0.02 -0.04 1.41 1.43 2d49A12 ASP 45 H 0.03 0.16 0.13 -0.55 8.40 8.17 2d49A12 ASP 45 HA -0.50 0.18 0.59 -0.75 4.63 4.15 2d49A12 ASP 45 HB2 -0.34 0.04 0.12 -0.04 2.71 2.49 2d49A12 ASP 45 HB3 -0.67 -0.02 0.10 -0.04 2.70 2.07 2d49A12 LYS 46 H -0.12 0.70 0.43 -0.55 8.42 8.87 2d49A12 LYS 46 HA -0.04 0.18 0.88 -0.75 4.32 4.59 2d49A12 LYS 46 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.97 2d49A12 LYS 46 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2d49A12 LYS 46 HG2 0.05 -0.02 -0.19 -0.04 1.46 1.26 2d49A12 LYS 46 HG3 -0.02 0.07 -0.17 -0.04 1.46 1.31 2d49A12 LYS 46 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2d49A12 LYS 46 HD3 0.03 0.00 -0.07 -0.04 1.68 1.61 2d49A12 LYS 46 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2d49A12 LYS 46 HE3 0.03 -0.02 -0.19 -0.04 2.99 2.77 2d49A12 GLY 47 H -0.12 0.15 -0.05 -0.55 8.43 7.86 2d49A12 GLY 47 HA2 -0.06 0.04 0.27 -0.51 4.01 3.75 2d49A12 GLY 47 HA3 -0.04 0.19 0.78 -0.51 4.01 4.43 2d49A12 ALA 48 H -0.04 0.21 0.19 -0.55 8.40 8.21 2d49A12 ALA 48 HA -0.07 0.08 1.06 -0.75 4.34 4.66 2d49A12 ALA 48 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 2d49A12 CYS 49 H -0.03 0.56 0.46 -0.55 8.50 8.93 2d49A12 CYS 49 HA -0.01 0.12 0.87 -0.75 4.58 4.81 2d49A12 CYS 49 HB2 -0.01 -0.05 -0.41 -0.04 2.97 2.46 2d49A12 CYS 49 HB3 -0.00 -0.01 -0.09 -0.04 2.97 2.82 2d49A12 GLY 50 H -0.00 0.41 0.22 -0.55 8.43 8.51 2d49A12 GLY 50 HA2 -0.01 0.06 0.56 -0.51 4.01 4.11 2d49A12 GLY 50 HA3 -0.00 0.03 0.47 -0.51 4.01 3.99 2d49A12 THR 51 H -0.01 0.42 0.32 -0.55 8.28 8.46 2d49A12 THR 51 HA 0.00 0.16 0.76 -0.75 4.39 4.55 2d49A12 THR 51 HB -0.00 -0.09 0.05 -0.04 4.32 4.24 2d49A12 THR 51 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.99 2d49A12 GLY 52 H 0.00 0.09 0.01 -0.55 8.43 7.99 2d49A12 GLY 52 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.83 2d49A12 GLY 52 HA3 -0.00 0.17 0.56 -0.51 4.01 4.22 2d49A12 SER 53 H -0.00 0.27 0.05 -0.55 8.46 8.23 2d49A12 SER 53 HA 0.00 0.19 0.37 -0.75 4.49 4.30 2d49A12 SER 53 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2d49A12 SER 53 HB3 0.00 0.15 -0.18 -0.04 3.93 3.86